1,2-Dimethyl-4-nitrobenzene
[O-][N+](=O)c1cc(c(cc1)C)C CopyCopied
InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3 CopyCopied
HFZKOYWDLDYELC-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1,2-Dimethyl-4-nitrobenzene [ACD/IUPAC Name]
1,2-Dimethyl-4-nitrobenzol [German] [ACD/IUPAC Name]
202-761-6 [EINECS]
3,4-Dimethylnitrobenzene
4-Nitro-o-xylene
99-51-4 [RN]
Benzene, 1,2-dimethyl-4-nitro- [ACD/Index Name]
WNR C1 D1 [WLN]
"1,2-Dimethyl-4-nitrobenzene"
2043245 [Beilstein]
o-xylene, 4-nitro-
o-Xylene, 4-nitro- (8CI)
p-Nitro-o-xylene
45943_RIEDEL [DBID]
CCRIS 3118 [DBID]
HSDB 5324 [DBID]
N28604_ALDRICH [DBID]
NCGC00091347-01 [DBID]
NSC 66555 [DBID]
NSC66555 [DBID]
ZINC01693954 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.57 (Adapted Stein & Brown method) Melting Pt (deg C): 177.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-010 (Modified Grain method) Subcooled liquid VP: 3.49E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.856e+004 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 321.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.839E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -12.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7844 Biowin2 (Non-Linear Model) : 0.8810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7132 (weeks-months) Biowin4 (Primary Survey Model) : 3.4911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3577 Biowin6 (MITI Non-Linear Model): 0.3458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6315 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.65E-006 Pa (3.49E-008 mm Hg) Log Koa (Koawin est ): 13.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.645 Octanol/air (Koa) model: 4.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6061 E-12 cm3/molecule-sec Half-Life = 6.660 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 79.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 365.7 Log Koc: 2.563 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 7.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+011 hours (4.203E+009 days) Half-Life from Model Lake : 1.1E+012 hours (4.585E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.05e-006 160 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.57 (Adapted Stein & Brown method) Melting Pt (deg C): 177.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-010 (Modified Grain method) Subcooled liquid VP: 3.49E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.856e+004 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 321.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.839E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -12.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7844 Biowin2 (Non-Linear Model) : 0.8810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7132 (weeks-months) Biowin4 (Primary Survey Model) : 3.4911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3577 Biowin6 (MITI Non-Linear Model): 0.3458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6315 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.65E-006 Pa (3.49E-008 mm Hg) Log Koa (Koawin est ): 13.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.645 Octanol/air (Koa) model: 4.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6061 E-12 cm3/molecule-sec Half-Life = 6.660 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 79.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 365.7 Log Koc: 2.563 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 7.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+011 hours (4.203E+009 days) Half-Life from Model Lake : 1.1E+012 hours (4.585E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.05e-006 160 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.57 (Adapted Stein & Brown method) Melting Pt (deg C): 177.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-010 (Modified Grain method) Subcooled liquid VP: 3.49E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.856e+004 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 321.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.839E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -12.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7844 Biowin2 (Non-Linear Model) : 0.8810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7132 (weeks-months) Biowin4 (Primary Survey Model) : 3.4911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3577 Biowin6 (MITI Non-Linear Model): 0.3458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6315 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.65E-006 Pa (3.49E-008 mm Hg) Log Koa (Koawin est ): 13.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.645 Octanol/air (Koa) model: 4.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6061 E-12 cm3/molecule-sec Half-Life = 6.660 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 79.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 365.7 Log Koc: 2.563 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 7.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+011 hours (4.203E+009 days) Half-Life from Model Lake : 1.1E+012 hours (4.585E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.05e-006 160 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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