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Search term: MF = 'C_{28}H_{24}N_{2}'
ChemSpider 2D Image | N,N'-Bis(2-methylphenyl)-9,10-anthracenediamine | C28H24N2

N,N'-Bis(2-methylphenyl)-9,10-anthracenediamine

  • Molecular FormulaC28H24N2
  • Average mass388.504 Da
  • Monoisotopic mass388.193939 Da
  • ChemSpider ID1372030

More details:

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

9,10-Anthracenediamine, N9,N10-bis(2-methylphenyl)- [ACD/Index Name]
N,N'-Bis(2-methylphenyl)-9,10-anthracendiamin [German] [ACD/IUPAC Name]
N,N'-Bis(2-methylphenyl)-9,10-anthracenediamine [ACD/IUPAC Name]
N,N'-Bis(2-méthylphényl)-9,10-anthracènediamine [French] [ACD/IUPAC Name]
720669-49-8 [RN]
9-N,10-N-bis(2-methylphenyl)anthracene-9,10-diamine
N-(2-methylphenyl)-N-[10-(2-toluidino)-9-anthryl]amine
XDGHPLDUZQGPIB-UHFFFAOYSA-N

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

AE-848/32007062 [DBID]
ZINC02066688 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 529.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 322.6±20.5 °C
    Index of Refraction: 1.743
    Molar Refractivity: 130.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.10
    ACD/LogD (pH 5.5): 7.02
    ACD/BCF (pH 5.5): 126501.90
    ACD/KOC (pH 5.5): 156089.84
    ACD/LogD (pH 7.4): 7.02
    ACD/BCF (pH 7.4): 126790.01
    ACD/KOC (pH 7.4): 156445.34
    Polar Surface Area: 24 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 322.3±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-012  (Modified Grain method)
    Subcooled liquid VP: 6.66E-010 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):  0.0001132
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6124e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2044
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9210  (months      )
   Biowin4 (Primary Survey Model) :   2.9334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5447
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9900
 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):  8.88E-008 Pa (6.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.8 
       Octanol/air (Koa) model:  7.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.2720 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.240 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.714E+007
      Log Koc:  7.673 

 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 = 4.144 (BCF = 1.393e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.849E+008  hours   (2.02E+007 days)
    Half-Life from Model Lake :  5.29E+009  hours   (2.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  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       0.00407         0.641        1000       
   Water     1.36            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 5.13e+003 hr

    Click to predict properties on the Chemicalize site


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