ChemSpider 2D Image | amfecloral | C11H12Cl3N

amfecloral

  • Molecular FormulaC11H12Cl3N
  • Average mass264.579 Da
  • Monoisotopic mass263.003540 Da
  • ChemSpider ID20451
  • Double-bond stereo - Double-bond stereo


More details:






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

(±)-Amphecloral
(1E)-2,2,2-Trichlor-N-(1-phenyl-2-propanyl)ethanimin [German] [ACD/IUPAC Name]
(1E)-2,2,2-Trichloro-N-(1-phenyl-2-propanyl)ethanimine [ACD/IUPAC Name]
(1E)-2,2,2-Trichloro-N-(1-phényl-2-propanyl)éthanimine [French] [ACD/IUPAC Name]
1207
25394-63-2 [RN]
5581-35-1 [RN]
6015XOA0BI
71528-69-3 [RN]
a-Methyl-N-(2,2,2-trichloroethylidene)phenethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D02926 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 298.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 134.0±27.3 °C
Index of Refraction: 1.534
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2998.25
ACD/KOC (pH 5.5): 10703.03
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3018.24
ACD/KOC (pH 7.4): 10774.39
Polar Surface Area: 12 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 36.9±7.0 dyne/cm
Molar Volume: 218.3±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00194  (Modified Grain method)
    Subcooled liquid VP: 0.00321 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):  3.068
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42067 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -2.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2862
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8300  (months      )
   Biowin4 (Primary Survey Model) :   2.9471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1197
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3341
 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):  0.428 Pa (0.00321 mm Hg)
  Log Koa (Koawin est  ): 7.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-006 
       Octanol/air (Koa) model:  4.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000253 
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  0.000346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6812 E-12 cm3/molecule-sec
      Half-Life =     1.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.141E+004
      Log Koc:  4.331 

 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 = 2.731 (BCF = 538.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.47  hours   (1.061 days)
    Half-Life from Model Lake :      414.2  hours   (17.26 days)

 Removal In Wastewater Treatment:
    Total removal:              54.52  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.09  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.674           29.6         1000       
   Water     10.4            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  9.32            1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

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