Found 1 result

Search term: 594-65-0 (Found by approved synonym)
ChemSpider 2D Image | trichloroacetamide | C2H2Cl3NO

trichloroacetamide

  • Molecular FormulaC2H2Cl3NO
  • Average mass162.402 Da
  • Monoisotopic mass160.920197 Da
  • ChemSpider ID55091

More details:

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

2,2,2-Trichloracetamid [German] [ACD/IUPAC Name]
2,2,2-Trichloroacetamide [ACD/IUPAC Name]
2,2,2-Trichloroacétamide [French] [ACD/IUPAC Name]
209-849-3 [EINECS]
594-65-0 [RN]
Acetamide, 2,2,2-trichloro- [ACD/Index Name]
MFCD00008009 [MDL number]
trichloroacetamide
[594-65-0] [RN]
[76-02-8] [RN]
More...

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

I8BL3305RO [DBID]
217344_ALDRICH [DBID]
774120 [DBID]
91070_FLUKA [DBID]
AI3-15484 [DBID]
BRN 1754028 [DBID]
NSC 16599 [DBID]
NSC16599 [DBID]
UNII:I8BL3305RO [DBID]
UNII-I8BL3305RO [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 239.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 88.5±25.9 °C
Index of Refraction: 1.521
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.81
ACD/KOC (pH 5.5): 107.09
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 107.09
Polar Surface Area: 43 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 96.5±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) =  0.83
    Log Kow (Exper. database match) =  1.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00291  (Modified Grain method)
    MP  (exp database):  142 deg C
    BP  (exp database):  240 deg C
    Subcooled liquid VP: 0.0444 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8633
       log Kow used: 1.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8602e+005 mg/L
    Wat Sol (Exper. database match) =  13000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (exp database)
  Log Kaw used:  -7.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3623
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0544  (months      )
   Biowin4 (Primary Survey Model) :   3.3636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4265
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1100
 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):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 8.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.84
      Log Koc:  1.377 

 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 = 0.101 (BCF = 1.261)
       log Kow used: 1.04 (expkow database)

 Volatilization from Water:
    Henry LC:  4.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+006  hours   (6.358E+004 days)
    Half-Life from Model Lake : 1.665E+007  hours   (6.936E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00514         128          1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement