ChemSpider 2D Image | 2,2,2-Trichloro-N,N'-diphenyl-1,1-ethanediamine | C14H13Cl3N2

2,2,2-Trichloro-N,N'-diphenyl-1,1-ethanediamine

  • Molecular FormulaC14H13Cl3N2
  • Average mass315.625 Da
  • Monoisotopic mass314.014435 Da
  • ChemSpider ID260243

More details:

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

1,1-Ethanediamine, 2,2,2-trichloro-N,N'-diphenyl- [ACD/Index Name]
2,2,2-Trichlor-N,N'-diphenyl-1,1-ethandiamin [German] [ACD/IUPAC Name]
2,2,2-Trichloro-N,N'-diphenyl-1,1-ethanediamine [ACD/IUPAC Name]
2,2,2-Trichloro-N,N'-diphényl-1,1-éthanediamine [French] [ACD/IUPAC Name]
2,2,2-Trichloro-N,N'-diphenylethane-1,1-diamine
1,1-ETHANEDIAMINE,2,2,2-TRICHLORO-N,N'-DIPHENYL-
2,2,2-trichloro-1-N,1-N'-diphenylethane-1,1-diamine
39809-75-1 [RN]

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

BAS 00101906 [DBID]
NSC164114 [DBID]
ZINC00365195 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 483.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±28.7 °C
    Index of Refraction: 1.676
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1825.37
    ACD/KOC (pH 5.5): 7517.47
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1825.38
    ACD/KOC (pH 7.4): 7517.50
    Polar Surface Area: 24 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 223.8±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 3.54E-005 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):  2.639
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.847E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -6.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1321
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5441  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7301  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4399
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7815
 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):  0.00472 Pa (3.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8935 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.586E+004
      Log Koc:  4.413 

 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 = 2.524 (BCF = 334.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.391E+005  hours   (9963 days)
    Half-Life from Model Lake : 2.609E+006  hours   (1.087E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00574         2.65         1000       
   Water     4.39            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.09            3.89e+004    0          
     Persistence Time: 7.05e+003 hr

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