ChemSpider 2D Image | MFCD06658962 | C3H6ClNO2

MFCD06658962

  • Molecular FormulaC3H6ClNO2
  • Average mass123.538 Da
  • Monoisotopic mass123.008705 Da
  • ChemSpider ID2016668

More details:

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

30289-28-2 [RN]
Carbamic chloride, methoxy(methyl)- [ACD/Index Name]
Chlorure méthoxy(méthyl)carbamique [French] [ACD/IUPAC Name]
Methoxy(methyl)carbamic chloride [ACD/IUPAC Name]
Methoxy(methyl)carbamidchlorid [German] [ACD/IUPAC Name]
MFCD06658962
N-METHOXY-N-METHYLCARBAMOYL CHLORIDE
[30289-28-2] [RN]
Carbamic chloride,N-methoxy-N-methyl-
N-Methoxy-N-MethylcarbaMoylChloride

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

ZINC04291205 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 107.9±23.0 °C at 760 mmHg
    Vapour Pressure: 26.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.7±3.0 kJ/mol
    Flash Point: 19.1±22.6 °C
    Index of Refraction: 1.438
    Molar Refractivity: 26.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.98
    ACD/KOC (pH 5.5): 56.78
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 56.78
    Polar Surface Area: 30 Å2
    Polarizability: 10.4±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 100.2±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.537e+005
       log Kow used: -0.49 (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 :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.7781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9262  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3454
   Biowin6 (MITI Non-Linear Model):   0.2686
 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):  173 Pa (1.3 mm Hg)
  Log Koa (Koawin est  ): 4.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-008 
       Octanol/air (Koa) model:  9.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-007 
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  7.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5821 E-12 cm3/molecule-sec
      Half-Life =     0.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.786
      Log Koc:  0.991 

 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 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3085  hours   (128.6 days)
    Half-Life from Model Lake : 3.375E+004  hours   (1406 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       1.44            16.5         1000       
   Water     45.2            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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