ChemSpider 2D Image | Dimethylcarbamic fluoride | C3H6FNO

Dimethylcarbamic fluoride

  • Molecular FormulaC3H6FNO
  • Average mass91.084 Da
  • Monoisotopic mass91.043343 Da
  • ChemSpider ID9507

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

431-14-1 [RN]
Carbamic fluoride, dimethyl- [ACD/Index Name]
Dimethylcarbamic fluoride [ACD/IUPAC Name]
Dimethylcarbamidfluorid [German] [ACD/IUPAC Name]
Fluorure diméthylcarbamique [French] [ACD/IUPAC Name]
N,N-Dimethylcarbamic fluoride
3-04-00-00144 [Beilstein]
46810-16-6 [RN]
Carbamic fluoride, dimethyl- (9CI)
Carbamoyl fluoride, dimethyl-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1740667 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 63.9±23.0 °C at 760 mmHg
Vapour Pressure: 167.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: -7.5±22.6 °C
Index of Refraction: 1.370
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.42
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.42
Polar Surface Area: 20 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 87.9±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.475e+005
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -4.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.8475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9979  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4594
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  2.17E+003 Pa (16.3 mm Hg)
  Log Koa (Koawin est  ): 3.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-009 
       Octanol/air (Koa) model:  3.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  2.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1152 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.805
      Log Koc:  0.580 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      331.6  hours   (13.82 days)
    Half-Life from Model Lake :       3698  hours   (154.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            15.9         1000       
   Water     47.6            360          1000       
   Soil      50.4            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 344 hr

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