1,1,3,3-Tetramethylthiourea
CN(C)C(=S)N(C)C
InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3
MNOILHPDHOHILI-UHFFFAOYSA-N
CSID:16753, http://www.chemspider.com/Chemical-Structure.16753.html (accessed 12:04, Apr 18, 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) = 0.04 Log Kow (Exper. database match) = 0.49 Exper. Ref: Govers,H et al. (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 171.60 (Adapted Stein & Brown method) Melting Pt (deg C): 1.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0105 (Modified Grain method) MP (exp database): 79.3 deg C BP (exp database): 245 deg C Subcooled liquid VP: 0.0344 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): 3.502e+005 log Kow used: 0.49 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5965.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.216E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (exp database) Log Kaw used: -3.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8947 Biowin2 (Non-Linear Model) : 0.9786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8528 (weeks ) Biowin4 (Primary Survey Model) : 3.8624 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4470 Biowin6 (MITI Non-Linear Model): 0.4187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0501 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): 4.59 Pa (0.0344 mm Hg) Log Koa (Koawin est ): 4.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E-007 Octanol/air (Koa) model: 5.06E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-005 Mackay model : 5.23E-005 Octanol/air (Koa) model: 4.05E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.0592 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.24 Log Koc: 0.916 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: 0.49 (expkow database) Volatilization from Water: Henry LC: 3.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 184.6 hours (7.692 days) Half-Life from Model Lake : 2110 hours (87.93 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.294 1.87 1000 Water 47.2 360 1000 Soil 52.4 720 1000 Sediment 0.0889 3.24e+003 0 Persistence Time: 333 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight