(E)-aldoxycarb C7H14N2O4S structure

C7H14N2O4S structure
Molecular Formula C7H14N2O4S
Average mass 222.262 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 52.7±0.5 cm3
Polarizability 20.9±0.5 10-24cm3
Surface Tension 40.2±7.0 dyne/cm
Molar Volume 180.7±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.495
Molar Refractivity: 52.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.43
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.43
Polar Surface Area: 93 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 180.7±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) = -0.67
 Log Kow (Exper. database match) = -0.57
 Exper. Ref: Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 316.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 94.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.59E-005 (Modified Grain method)
 MP (exp database): 140-142 deg C
 VP (exp database): 9.00E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00123 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): 5030
 log Kow used: -0.57 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+004 mg/L (25 deg C)
 Exper. Ref: WAUCHOPE,RD ET AL (1991A)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.9594e+005 mg/L
 Wat Sol (Exper. database match) = 10000.00
 Exper. Ref: WAUCHOPE,RD ET AL (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.83E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.37E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.57 (exp database)
 Log Kaw used: -6.861 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.291
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4578
 Biowin2 (Non-Linear Model) : 0.1335
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4959 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3736 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0695
 Biowin6 (MITI Non-Linear Model): 0.0289
 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): 0.164 Pa (0.00123 mm Hg)
 Log Koa (Koawin est ): 6.291
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.83E-005 
 Octanol/air (Koa) model: 4.8E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00066 
 Mackay model : 0.00146 
 Octanol/air (Koa) model: 3.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.5016 E-12 cm3/molecule-sec
 Half-Life = 1.426 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.110 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.57 (expkow database)

 Volatilization from Water:
 Henry LC: 3.37E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.59E+005 hours (1.079E+004 days)
 Half-Life from Model Lake : 2.826E+006 hours (1.177E+005 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 0.0466 34.2 1000 
 Water 46.5 900 1000 
 Soil 53.4 1.8e+003 1000 
 Sediment 0.0894 8.1e+003 0 
 Persistence Time: 960 hr




 

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