ChemSpider 2D Image | MFCD00437382 | C15H12N4

MFCD00437382

  • Molecular FormulaC15H12N4
  • Average mass248.283 Da
  • Monoisotopic mass248.106201 Da
  • ChemSpider ID602017

More details:






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

3,3'-Methylenbis(6-aminobenzonitril) [German] [ACD/IUPAC Name]
3,3'-Methylenebis(6-aminobenzonitrile) [ACD/IUPAC Name]
3,3'-Méthylènebis(6-aminobenzonitrile) [French] [ACD/IUPAC Name]
5,5'-METHYLENEBIS(2-AMINOBENZONITRILE)
Benzonitrile, 3,3'-methylenebis[6-amino- [ACD/Index Name]
MFCD00437382
2-AMINO-5-(4-AMINO-3-CYANOBENZYL)BENZONITRILE
2-amino-5-[(4-amino-3-cyanophenyl)methyl]benzenecarbonitrile
2-AMINO-5-[(4-AMINO-3-CYANOPHENYL)METHYL]BENZONITRILE
3,3'-dicyano-4,4'-diamino-diphenylmethane

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

TimTec1_000972 [DBID]
ZINC00061507 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.676
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 216.62
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.88
ACD/KOC (pH 7.4): 216.80
Polar Surface Area: 100 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 192.7±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  122.8
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0205 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-015  atm-m3/mole
   Group Method:   1.09E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1410  (months      )
   Biowin4 (Primary Survey Model) :   3.0738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2050
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4139
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 15.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2478 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9575
      Log Koc:  3.981 

 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 = 1.130 (BCF = 13.48)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.464E+011  hours   (3.527E+010 days)
    Half-Life from Model Lake : 9.233E+012  hours   (3.847E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       3.53e-008       5.43         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr




                    

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