Found 47 results

Search term: MF = 'C_{29}H_{26}N_{2}'
ChemSpider 2D Image | MFCD00027597 | C29H26N2

MFCD00027597

  • Molecular FormulaC29H26N2
  • Average mass402.530 Da
  • Monoisotopic mass402.209595 Da
  • ChemSpider ID3408519

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-(Methylendi-4,1-phenylen)bis[1-(4-methylphenyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-(Methylenedi-4,1-phenylene)bis[1-(4-methylphenyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-(Méthylènedi-4,1-phénylène)bis[1-(4-méthylphényl)méthanimine] [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-methylenebis[N-[(1E)-(4-methylphenyl)methylene]- [ACD/Index Name]
MFCD00027597
(1E)-1-(4-METHYLPHENYL)-N-[4-({4-[(E)-[(4-METHYLPHENYL)METHYLIDENE]AMINO]PHENYL}METHYL)PHENYL]METHANIMINE
4,4'-METHYLENEBIS(N-(4-METHYLBENZYLIDENE)ANILINE)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 585.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 301.6±30.9 °C
Index of Refraction: 1.586
Molar Refractivity: 131.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 57971.95
ACD/KOC (pH 5.5): 88084.23
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 60916.54
ACD/KOC (pH 7.4): 92558.30
Polar Surface Area: 25 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 392.7±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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  0.001102
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.763e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7199
   Biowin2 (Non-Linear Model)     :   0.2737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0851  (months      )
   Biowin4 (Primary Survey Model) :   3.0614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3462
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4900
 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):  6.12E-007 Pa (4.59E-009 mm Hg)
  Log Koa (Koawin est  ): 12.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9669 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.694E+008
      Log Koc:  8.671 

 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 = 4.088 (BCF = 1.225e+004)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6026  hours   (251.1 days)
    Half-Life from Model Lake : 6.591E+004  hours   (2746 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0572          9.18         1000       
   Water     1.37            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

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