N-Phenylhydrazinecarboxamide
c1ccc(cc1)NC(=O)NN
InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
MOCKWYUCPREFCZ-UHFFFAOYSA-N
CSID:10380, http://www.chemspider.com/Chemical-Structure.10380.html (accessed 10:54, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.38 Log Kow (Exper. database match) = 0.16 Exper. Ref: Kramer,CR & Beck,L (1981) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.73 (Adapted Stein & Brown method) Melting Pt (deg C): 111.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method) MP (exp database): 128 deg C Subcooled liquid VP: 0.000549 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): 2681 log Kow used: 0.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 700 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6281e+005 mg/L Wat Sol (Exper. database match) = 700.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.806E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (exp database) Log Kaw used: -10.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8037 Biowin2 (Non-Linear Model) : 0.9347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8871 (weeks ) Biowin4 (Primary Survey Model) : 3.6345 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0695 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 0.0732 Pa (0.000549 mm Hg) Log Koa (Koawin est ): 10.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E-005 Octanol/air (Koa) model: 0.0103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00148 Mackay model : 0.00327 Octanol/air (Koa) model: 0.452 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.6580 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.03 Log Koc: 1.756 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: 0.16 (expkow database) Volatilization from Water: Henry LC: 8.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.56E+008 hours (3.566E+007 days) Half-Life from Model Lake : 9.338E+009 hours (3.891E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.97e-005 5.88 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.38 Log Kow (Exper. database match) = 0.16 Exper. Ref: Kramer,CR & Beck,L (1981) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.73 (Adapted Stein & Brown method) Melting Pt (deg C): 111.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method) MP (exp database): 128 deg C Subcooled liquid VP: 0.000549 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): 2681 log Kow used: 0.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 700 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6281e+005 mg/L Wat Sol (Exper. database match) = 700.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.806E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (exp database) Log Kaw used: -10.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8037 Biowin2 (Non-Linear Model) : 0.9347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8871 (weeks ) Biowin4 (Primary Survey Model) : 3.6345 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0695 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 0.0732 Pa (0.000549 mm Hg) Log Koa (Koawin est ): 10.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E-005 Octanol/air (Koa) model: 0.0103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00148 Mackay model : 0.00327 Octanol/air (Koa) model: 0.452 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.6580 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.03 Log Koc: 1.756 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: 0.16 (expkow database) Volatilization from Water: Henry LC: 8.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.56E+008 hours (3.566E+007 days) Half-Life from Model Lake : 9.338E+009 hours (3.891E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.97e-005 5.88 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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