ChemSpider 2D Image | MFCD01166144 | C18H18Cl3NO4

MFCD01166144

  • Molecular FormulaC18H18Cl3NO4
  • Average mass418.699 Da
  • Monoisotopic mass417.030151 Da
  • ChemSpider ID2161330

More details:

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

Benzamide, 3,4-dimethoxy-N-[2,2,2-trichloro-1-(phenylmethoxy)ethyl]- [ACD/Index Name]
MFCD01166144
N-(1-BENZYLOXY-2,2,2-TRICHLORO-ETHYL)-3,4-DIMETHOXY-BENZAMIDE
N-[1-(Benzyloxy)-2,2,2-trichlorethyl]-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[1-(Benzyloxy)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-[1-(Benzyloxy)-2,2,2-trichloroéthyl]-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]

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

BIM-0046508.P001 [DBID]
CBMicro_046610 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3571.66
ACD/KOC (pH 5.5): 12154.53
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3571.28
ACD/KOC (pH 7.4): 12153.25
Polar Surface Area: 57 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 312.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  0.7185
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2848
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3851  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0161
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8888
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  4.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7428 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2057
      Log Koc:  3.313 

 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 = 2.468 (BCF = 293.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.441E+010  hours   (2.684E+009 days)
    Half-Life from Model Lake : 7.027E+011  hours   (2.928E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       2.49e-006       9.25         1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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