ChemSpider 2D Image | MFCD00620320 | C16H23Cl3N2O

MFCD00620320

  • Molecular FormulaC16H23Cl3N2O
  • Average mass365.726 Da
  • Monoisotopic mass364.087585 Da
  • ChemSpider ID2358201

More details:

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

4-(2-Methyl-2-propanyl)-N-[2,2,2-trichlor-1-(isopropylamino)ethyl]benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-[2,2,2-trichloro-1-(isopropylamino)ethyl]benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-[2,2,2-trichloro-1-(isopropylamino)éthyl]benzamide [French] [ACD/IUPAC Name]
4-tert-Butyl-N-(2,2,2-trichloro-1-isopropylamino-ethyl)-benzamide
4-tert-Butyl-N-[2,2,2-trichloro-1-(isopropylamino)ethyl]benzamide
Benzamide, 4-(1,1-dimethylethyl)-N-[2,2,2-trichloro-1-[(1-methylethyl)amino]ethyl]- [ACD/Index Name]
MFCD00620320
[4-(tert-butyl)phenyl]-N-{2,2,2-trichloro-1-[(methylethyl)amino]ethyl}carboxamide
324069-09-2 [RN]
4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-(propan-2-ylamino)ethyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09875006 [DBID]
BAS 00382702 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.2±28.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3792.47
    ACD/KOC (pH 5.5): 12478.59
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4017.88
    ACD/KOC (pH 7.4): 13220.29
    Polar Surface Area: 41 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 306.3±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 9.43E-007 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):  0.4034
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2354
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1439
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3782
 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):  0.000126 Pa (9.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  4.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8985 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.087E+004
      Log Koc:  4.319 

 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 = 2.989 (BCF = 973.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+007  hours   (5.088E+005 days)
    Half-Life from Model Lake : 1.332E+008  hours   (5.55E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000299        9.2          1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.76            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

    Click to predict properties on the Chemicalize site


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