ChemSpider 2D Image | MFCD00620147 | C13H17Cl3N2O

MFCD00620147

  • Molecular FormulaC13H17Cl3N2O
  • Average mass323.646 Da
  • Monoisotopic mass322.040649 Da
  • ChemSpider ID2358171

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

MFCD00620147
N-(2,2,2-Trichloro-1-phenethylamino-ethyl)-propionamide
N-{2,2,2-Trichlor-1-[(2-phenylethyl)amino]ethyl}propanamid [German] [ACD/IUPAC Name]
N-{2,2,2-Trichloro-1-[(2-phenylethyl)amino]ethyl}propanamide [ACD/IUPAC Name]
N-{2,2,2-Trichloro-1-[(2-phényléthyl)amino]éthyl}propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2,2,2-trichloro-1-[(2-phenylethyl)amino]ethyl]- [ACD/Index Name]
324073-26-9 [RN]
AC1MIY50
AGN-PC-0K8KNO
AKOS000520381
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09874006 [DBID]
BAS 00382510 [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: 443.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.8±28.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.67
    ACD/KOC (pH 5.5): 1485.21
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.29
    ACD/KOC (pH 7.4): 1490.07
    Polar Surface Area: 41 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 254.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-006 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):  60.44
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1565.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.890E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6221
   Biowin2 (Non-Linear Model)     :   0.0635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6697  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0140
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5069
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0129 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+004
      Log Koc:  4.188 

 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 = 1.255 (BCF = 18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.264E+007  hours   (3.027E+006 days)
    Half-Life from Model Lake : 7.925E+008  hours   (3.302E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       5.88e-005       11.2         1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.86e+003 hr

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