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ChemSpider 2D Image | 2-Chloro-N-(2-chloroethyl)-N-(2-{4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy}ethyl)ethanamine | C28H31Cl2NO

2-Chloro-N-(2-chloroethyl)-N-(2-{4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy}ethyl)ethanamine

  • Molecular FormulaC28H31Cl2NO
  • Average mass468.458 Da
  • Monoisotopic mass467.178284 Da
  • ChemSpider ID2342079
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Chlor-N-(2-chlorethyl)-N-(2-{4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy}ethyl)ethanamin [German] [ACD/IUPAC Name]
2-Chloro-N-(2-chloroethyl)-N-(2-{4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy}ethyl)ethanamine [ACD/IUPAC Name]
2-Chloro-N-(2-chloroéthyl)-N-(2-{4-[(1Z)-1,2-diphényl-1-butén-1-yl]phénoxy}éthyl)éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-chloro-N-(2-chloroethyl)-N-[2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]ethyl]- [ACD/Index Name]
1-(4-(β-Bis(2-chloroethyl)amino)ethoxyphenyl)-trans-diphenylbut-1-ene hydrochloride
56896-75-4 [RN]
ETHANAMINE,N,N-BIS(2-CHLOROETHYL)-2-(4-(1,2-DIPHENYL-1-BUTENYL)PHENOXY)-,HCL,(Z)-

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

Ici 79792 [DBID]
Ici-79792 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 137.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 84201.84
ACD/KOC (pH 5.5): 100505.45
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 141262.31
ACD/KOC (pH 7.4): 168614.30
Polar Surface Area: 12 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 412.0±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-009 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):  0.002566
       log Kow used: 7.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.79  (KowWin est)
  Log Kaw used:  -8.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4846
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5487  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7695  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1076
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8874
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  3.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.5214 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.739E+007
      Log Koc:  7.988 

 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 = 3.724 (BCF = 5297)
       log Kow used: 7.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+007  hours   (5.377E+005 days)
    Half-Life from Model Lake : 1.408E+008  hours   (5.866E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       6.3e-005        0.0139       1000       
   Water     0.768           4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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