ChemSpider 2D Image | 4,4'-(Phenylmethylene)bis(N,N-diethylaniline) | C27H34N2

4,4'-(Phenylmethylene)bis(N,N-diethylaniline)

  • Molecular FormulaC27H34N2
  • Average mass386.572 Da
  • Monoisotopic mass386.272186 Da
  • ChemSpider ID9924221

More details:






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

4,4'-(Phenylmethylen)bis(N,N-diethylanilin) [German] [ACD/IUPAC Name]
4,4'-(Phenylmethylene)bis(N,N-diethylaniline) [ACD/IUPAC Name]
4,4'-(Phénylméthylène)bis(N,N-diéthylaniline) [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-(phenylmethylene)bis[N,N-diethyl- [ACD/Index Name]
82-90-6 [RN]
bis-(4-diethylamino-phenyl)-phenyl-methane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 234.2±17.9 °C
Index of Refraction: 1.594
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 303.99
ACD/KOC (pH 5.5): 406.68
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 57087.97
ACD/KOC (pH 7.4): 76373.84
Polar Surface Area: 6 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 374.7±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.001011
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -5.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3357
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7824  (months      )
   Biowin4 (Primary Survey Model) :   2.6503  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3112
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6317
 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-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3539 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.046E+006
      Log Koc:  6.906 

 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 = 3.870 (BCF = 7411)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.787E+004  hours   (1578 days)
    Half-Life from Model Lake : 4.133E+005  hours   (1.722E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0103          1.08         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.73e+003 hr




                    

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