(Isothiocyanatomethyl)benzene
c1ccc(cc1)CN=C=S
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
MDKCFLQDBWCQCV-UHFFFAOYSA-N
CSID:2256, http://www.chemspider.com/Chemical-Structure.2256.html (accessed 08:19, Apr 16, 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) = 3.01 Log Kow (Exper. database match) = 3.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 243.61 (Adapted Stein & Brown method) Melting Pt (deg C): 28.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0355 (Modified Grain method) BP (exp database): 243 deg C VP (exp database): 1.53E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 153.1 log Kow used: 3.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 109 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.99 mg/L Wat Sol (Exper. database match) = 109.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.552E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (exp database) Log Kaw used: -1.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8046 Biowin2 (Non-Linear Model) : 0.9364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8914 (weeks ) Biowin4 (Primary Survey Model) : 3.6374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2536 Biowin6 (MITI Non-Linear Model): 0.2132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5698 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): 2.2 Pa (0.0165 mm Hg) Log Koa (Koawin est ): 5.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-006 Octanol/air (Koa) model: 3.46E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.93E-005 Mackay model : 0.000109 Octanol/air (Koa) model: 2.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7791 E-12 cm3/molecule-sec Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.9 Log Koc: 2.146 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 = 1.733 (BCF = 54.1) log Kow used: 3.16 (expkow database) Volatilization from Water: Henry LC: 0.000251 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.096 hours Half-Life from Model Lake : 147.1 hours (6.129 days) Removal In Wastewater Treatment: Total removal: 16.87 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.77 percent Total to Air: 9.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.25 44.4 1000 Water 19.6 360 1000 Soil 75.7 720 1000 Sediment 0.443 3.24e+003 0 Persistence Time: 418 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.01 Log Kow (Exper. database match) = 3.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 243.61 (Adapted Stein & Brown method) Melting Pt (deg C): 28.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0355 (Modified Grain method) BP (exp database): 243 deg C VP (exp database): 1.53E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 153.1 log Kow used: 3.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 109 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.99 mg/L Wat Sol (Exper. database match) = 109.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.552E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (exp database) Log Kaw used: -1.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8046 Biowin2 (Non-Linear Model) : 0.9364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8914 (weeks ) Biowin4 (Primary Survey Model) : 3.6374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2536 Biowin6 (MITI Non-Linear Model): 0.2132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5698 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): 2.2 Pa (0.0165 mm Hg) Log Koa (Koawin est ): 5.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-006 Octanol/air (Koa) model: 3.46E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.93E-005 Mackay model : 0.000109 Octanol/air (Koa) model: 2.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7791 E-12 cm3/molecule-sec Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.9 Log Koc: 2.146 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 = 1.733 (BCF = 54.1) log Kow used: 3.16 (expkow database) Volatilization from Water: Henry LC: 0.000251 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.096 hours Half-Life from Model Lake : 147.1 hours (6.129 days) Removal In Wastewater Treatment: Total removal: 16.87 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.77 percent Total to Air: 9.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.25 44.4 1000 Water 19.6 360 1000 Soil 75.7 720 1000 Sediment 0.443 3.24e+003 0 Persistence Time: 418 hr
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