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Search term: 79-44-7 (Found by approved synonym)
ChemSpider 2D Image | Dimethylcarbamoyl chloride | C3H6ClNO

Dimethylcarbamoyl chloride

  • Molecular FormulaC3H6ClNO
  • Average mass107.539 Da
  • Monoisotopic mass107.013794 Da
  • ChemSpider ID6348

More details:

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

201-208-6 [EINECS]
5D54S95GT6
79-44-7 [RN]
Carbamic chloride, dimethyl- [ACD/Index Name]
Carbamic chloride, N,N-dimethyl-
Carbamyl chloride, N,N-dimethyl-
Chloroformic acid dimethyl amide
Chlorure diméthylcarbamique [French] [ACD/IUPAC Name]
Dimethylaminoformyl chloride
Dimethylcarbamic chloride [ACD/IUPAC Name]
More...

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

MFCD00000635 [DBID]
39871_FLUKA [DBID]
BRN 0878197 [DBID]
CCRIS 257 [DBID]
D152803_ALDRICH [DBID]
HSDB 2656 [DBID]
NCGC00091795-01 [DBID]
NSC 122671 [DBID]
NSC122671 [DBID]
RCRA waste no. U097 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 166.8±0.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 24.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 38.01
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 38.01
Polar Surface Area: 20 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 93.8±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -33 deg C
    BP  (exp database):  167 deg C
    VP  (exp database):  1.95E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.585e+005
       log Kow used: -0.72 (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 :   7.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.555E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -4.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6963
   Biowin2 (Non-Linear Model)     :   0.8148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.3682
 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):  260 Pa (1.95 mm Hg)
  Log Koa (Koawin est  ): 3.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  1.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-007 
       Mackay model           :  9.23E-007 
       Octanol/air (Koa) model:  1.26E-007 

 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): 6.7E-007 (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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      840.8  hours   (35.03 days)
    Half-Life from Model Lake :       9260  hours   (385.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            15.9         1000       
   Water     47              360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 355 hr

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