ChemSpider 2D Image | 4-[(8-Amino-9-{4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}-9H-purin-2-yl)amino]benzonitrile | C23H18N8

4-[(8-Amino-9-{4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}-9H-purin-2-yl)amino]benzonitrile

  • Molecular FormulaC23H18N8
  • Average mass406.443 Da
  • Monoisotopic mass406.165436 Da
  • ChemSpider ID17233946

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(8-Amino-9-{4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}-9H-purin-2-yl)amino]benzonitrile [ACD/IUPAC Name]
4-[(8-Amino-9-{4-[(E)-2-cyanovinyl]-2,6-diméthylphényl}-9H-purin-2-yl)amino]benzonitrile [French] [ACD/IUPAC Name]
4-[(8-Amino-9-{4-[(E)-2-cyanvinyl]-2,6-dimethylphenyl}-9H-purin-2-yl)amino]benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[[8-amino-9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-9H-purin-2-yl]amino]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 403.7±35.7 °C
Index of Refraction: 1.710
Molar Refractivity: 119.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 797.02
ACD/KOC (pH 5.5): 4131.16
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 812.45
ACD/KOC (pH 7.4): 4211.18
Polar Surface Area: 129 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 306.7±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-016  (Modified Grain method)
    Subcooled liquid VP: 1.7E-013 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):  0.896
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Allylic/Vinyl Nitriles
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.282E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -19.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8099
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7166  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5163
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2782
 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):  2.27E-011 Pa (1.7E-013 mm Hg)
  Log Koa (Koawin est  ): 22.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  1.53E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.0986 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 245.3146 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.526 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.052500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.829 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+005
      Log Koc:  5.167 

 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 = 2.211 (BCF = 162.6)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.98E+017  hours   (2.075E+016 days)
    Half-Life from Model Lake : 5.433E+018  hours   (2.264E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       5.03e-008       1.05         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement