Union carbide UC 21149 C7H14N2O2S structure

C7H14N2O2S structure
Molecular Formula C7H14N2O2S
Average mass 190.263 Da
Density 1.1±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 50.8±0.5 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 34.4±7.0 dyne/cm
Molar Volume 174.8±7.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.492
Molar Refractivity: 50.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 131.45
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.40
ACD/KOC (pH 7.4): 131.45
Polar Surface Area: 76 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 174.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.36
 Log Kow (Exper. database match) = 1.13
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 250.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00483 (Modified Grain method)
 MP (exp database): 99 deg C
 VP (exp database): 3.47E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000187 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): 5312
 log Kow used: 1.13 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6030 mg/L (25 deg C)
 Exper. Ref: BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9329.4 mg/L
 Wat Sol (Exper. database match) = 6030.00
 Exper. Ref: BOWMAN,BT & SANS,WW (1983A)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.57E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.44E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.13 (exp database)
 Log Kaw used: -7.230 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.360
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4730
 Biowin2 (Non-Linear Model) : 0.1953
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5666 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4198 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1647
 Biowin6 (MITI Non-Linear Model): 0.0698
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0177
 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): 0.0249 Pa (0.000187 mm Hg)
 Log Koa (Koawin est ): 8.360
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00012 
 Octanol/air (Koa) model: 5.62E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00433 
 Mackay model : 0.00953 
 Octanol/air (Koa) model: 0.00448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.2016 E-12 cm3/molecule-sec
 Half-Life = 1.162 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.949 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.49
 Log Koc: 1.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.750E-003 L/mol-sec
 Kb Half-Life at pH 8: 12.549 years 
 Kb Half-Life at pH 7: 125.485 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.170 (BCF = 1.479)
 log Kow used: 1.13 (expkow database)

 Volatilization from Water:
 Henry LC: 1.44E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.608E+005 hours (2.337E+004 days)
 Half-Life from Model Lake : 6.118E+006 hours (2.549E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.018 27.9 1000 
 Water 39.1 900 1000 
 Soil 60.8 1.8e+003 1000 
 Sediment 0.0852 8.1e+003 0 
 Persistence Time: 1.07e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out