N-methyl urethane C4H9NO2 structure

C4H9NO2 structure
Molecular Formula C4H9NO2
Average mass 103.120 Da
Density 1.0±0.1 g/cm3
Boiling Point 172.0±8.0 °C at 760 mmHg
Flash Point 57.8±18.4 °C
Molar Refractivity 26.0±0.3 cm3
Polarizability 10.3±0.5 10-24cm3
Surface Tension 27.2±3.0 dyne/cm
Molar Volume 106.9±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      785 (estimated with error: 89) NIST Spectra mainlib_341729, replib_227731
      867 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Packed; Start T: 60 C; CAS no: 105408; Active phase: SE-30; Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
      1433 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 60 C; CAS no: 105408; Active phase: PEG 4000; Carrier gas: N2; Substrate: Inerton AW (0.16-0.20 mm); Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 172.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 57.8±18.4 °C
Index of Refraction: 1.401
Molar Refractivity: 26.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.39
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.39
Polar Surface Area: 38 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 106.9±3.0 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) = 0.45
 Log Kow (Exper. database match) = 0.34
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 122.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -42.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)
 BP (exp database): 170 deg C
 VP (exp database): 9.05E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.865e+004
 log Kow used: 0.34 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.9e+005 mg/L (16 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3735e+005 mg/L
 Wat Sol (Exper. database match) = 690000.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.609E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.34 (exp database)
 Log Kaw used: -5.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.668
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7780
 Biowin2 (Non-Linear Model) : 0.9278
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9246 (weeks )
 Biowin4 (Primary Survey Model) : 3.8926 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4121
 Biowin6 (MITI Non-Linear Model): 0.6073
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7029
 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): 121 Pa (0.905 mm Hg)
 Log Koa (Koawin est ): 5.668
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.49E-008 
 Octanol/air (Koa) model: 1.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.98E-007 
 Mackay model : 1.99E-006 
 Octanol/air (Koa) model: 9.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.3705 E-12 cm3/molecule-sec
 Half-Life = 1.278 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.334 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.44E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 17.12
 Log Koc: 1.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec
 Kb Half-Life at pH 8: 4456.481 years 
 Kb Half-Life at pH 7: 4.456E+004 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.34 (expkow database)

 Volatilization from Water:
 Henry LC: 1.15E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5171 hours (215.5 days)
 Half-Life from Model Lake : 5.65E+004 hours (2354 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.46 30.9 1000 
 Water 41.9 360 1000 
 Soil 56.6 720 1000 
 Sediment 0.0782 3.24e+003 0 
 Persistence Time: 446 hr




 

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