ChemSpider 2D Image | METHYL 2,2,2-TRICHLOROACETIMIDATE | C3H4Cl3NO

METHYL 2,2,2-TRICHLOROACETIMIDATE

  • Molecular FormulaC3H4Cl3NO
  • Average mass176.429 Da
  • Monoisotopic mass174.935852 Da
  • ChemSpider ID13510263

More details:

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

2,2,2-Trichloroéthanimidate de méthyle [French] [ACD/IUPAC Name]
219-796-8 [EINECS]
2533-69-9 [RN]
Ethanimidic acid, 2,2,2-trichloro-, methyl ester [ACD/Index Name]
METHYL 2,2,2-TRICHLOROACETIMIDATE
Methyl 2,2,2-trichloroethanimidate [ACD/IUPAC Name]
Methyl 2,2,2-trichloroethanimidoate
Methyl-2,2,2-trichlorethanimidat [German] [ACD/IUPAC Name]
MFCD00001759 [MDL number]
(2,2,2-trichloro-1-methoxyethylidene)azanide
More...

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

139661_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC306728 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 148.5±0.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.494
Molar Refractivity: 33.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.24
ACD/KOC (pH 5.5): 278.14
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.25
ACD/KOC (pH 7.4): 278.29
Polar Surface Area: 33 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 39.0±7.0 dyne/cm
Molar Volume: 116.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.891  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  517.3
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3049.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1455
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0776  (months      )
   Biowin4 (Primary Survey Model) :   3.1379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3783
 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):  108 Pa (0.81 mm Hg)
  Log Koa (Koawin est  ): 6.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-008 
       Octanol/air (Koa) model:  9.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-006 
       Mackay model           :  2.22E-006 
       Octanol/air (Koa) model:  7.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1360 E-12 cm3/molecule-sec
      Half-Life =    78.647 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.23
      Log Koc:  1.210 

 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 = 1.143 (BCF = 13.91)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      519.8  hours   (21.66 days)
    Half-Life from Model Lake :       5782  hours   (240.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            1.89e+003    1000       
   Water     21.4            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  0.15            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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