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ChemSpider 2D Image | 4,4'-[(4-Chlorophenyl)methylene]bis(N,N-dimethylaniline) | C23H25ClN2

4,4'-[(4-Chlorophenyl)methylene]bis(N,N-dimethylaniline)

  • Molecular FormulaC23H25ClN2
  • Average mass364.911 Da
  • Monoisotopic mass364.170624 Da
  • ChemSpider ID208897

More details:

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

4,4'-[(4-Chlorophenyl)methylene]bis(N,N-dimethylaniline) [ACD/IUPAC Name]
4,4'-[(4-Chlorophényl)méthylène]bis(N,N-diméthylaniline) [French] [ACD/IUPAC Name]
4,4'-[(4-Chlorphenyl)methylen]bis(N,N-dimethylanilin) [German] [ACD/IUPAC Name]
Benzenamine, 4,4'-[(4-chlorophenyl)methylene]bis[N,N-dimethyl- [ACD/Index Name]
3-(CYCLOHEX-1-EN-1-YL)-3-HYDROXY-2-PHENYLBUTANOIC ACID
4,4'-[(4-chlorophenyl)methanediyl]bis(n,n-dimethylaniline)
4-[(4-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
6310-51-6 [RN]

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

NCI60_003864 [DBID]
NSC407008 [DBID]
NSC43913 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.1±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 10191.35
ACD/KOC (pH 5.5): 20231.63
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23451.55
ACD/KOC (pH 7.4): 46555.46
Polar Surface Area: 6 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 320.6±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.0184
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.515E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -6.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0355
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6017  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5114  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4465
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2607
 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):  7.75E-005 Pa (5.81E-007 mm Hg)
  Log Koa (Koawin est  ): 12.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  1.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9992 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.348E+005
      Log Koc:  5.971 

 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 = 4.202 (BCF = 1.592e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+005  hours   (6419 days)
    Half-Life from Model Lake : 1.681E+006  hours   (7.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.00446         1.24         1000       
   Water     1.08            4.32e+003    1000       
   Soil      46.5            8.64e+003    1000       
   Sediment  52.5            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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