ChemSpider 2D Image | MFCD00088513 | C21H20N2

MFCD00088513

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID4378348

  • Double-bond stereo - Double-bond stereo

More details:

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

33685-82-4 [RN]
4-[(E)-(4-Biphenylylimino)methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(E)-(4-Biphenylylimino)methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(E)-(4-Biphénylylimino)méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[(E)-([1,1'-biphenyl]-4-ylimino)methyl]-N,N-dimethyl- [ACD/Index Name]
MFCD00088513
N-{(E)-[4-(Dimethylamino)phenyl]methylene}biphenyl-4-amine
N-{(E)-[4-(dimethylamino)phenyl]methylidene}[1,1'-biphenyl]-4-amine
[1,1'-BIPHENYL]-4-AMINE, N-[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-
{4-[(1E)-2-(4-phenylphenyl)-2-azavinyl]phenyl}dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02171136 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.5±26.8 °C
Index of Refraction: 1.572
Molar Refractivity: 98.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1245.19
ACD/KOC (pH 5.5): 5325.17
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1592.85
ACD/KOC (pH 7.4): 6811.98
Polar Surface Area: 16 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 298.8±7.0 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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  0.495
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1753 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.238E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5274
   Biowin2 (Non-Linear Model)     :   0.1570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3872
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4696 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.665E+005
      Log Koc:  5.564 

 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 = 3.260 (BCF = 1820)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8458  hours   (352.4 days)
    Half-Life from Model Lake : 9.242E+004  hours   (3851 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0366          1.26         1000       
   Water     10.3            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  31.8            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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