ChemSpider 2D Image | N~2~-(4-Aminocyclohexyl)-N~6~-(4-biphenylylmethyl)-9-cyclopentyl-9H-purine-2,6-diamine | C29H35N7

N2-(4-Aminocyclohexyl)-N6-(4-biphenylylmethyl)-9-cyclopentyl-9H-purine-2,6-diamine

  • Molecular FormulaC29H35N7
  • Average mass481.635 Da
  • Monoisotopic mass481.295380 Da
  • ChemSpider ID8453060

More details:

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

9H-Purine-2,6-diamine, N2-(4-aminocyclohexyl)-N6-([1,1'-biphenyl]-4-ylmethyl)-9-cyclopentyl- [ACD/Index Name]
N2-(4-Aminocyclohexyl)-N6-(4-biphenylylmethyl)-9-cyclopentyl-9H-purin-2,6-diamin [German] [ACD/IUPAC Name]
N2-(4-Aminocyclohexyl)-N6-(4-biphenylylmethyl)-9-cyclopentyl-9H-purine-2,6-diamine [ACD/IUPAC Name]
N2-(4-Aminocyclohexyl)-N6-(4-biphénylylméthyl)-9-cyclopentyl-9H-purine-2,6-diamine [French] [ACD/IUPAC 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: 729.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 395.0±35.7 °C
Index of Refraction: 1.722
Molar Refractivity: 142.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 6.45
ACD/KOC (pH 5.5): 16.66
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 21.25
ACD/KOC (pH 7.4): 54.91
Polar Surface Area: 94 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 358.9±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-017  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.02528
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -15.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3327
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9113  (months      )
   Biowin4 (Primary Survey Model) :   2.9842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1275
 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):  1.47E-011 Pa (1.1E-013 mm Hg)
  Log Koa (Koawin est  ): 21.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+005 
       Octanol/air (Koa) model:  1.41E+009 
   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 = 302.9399 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.421 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.239E+006
      Log Koc:  6.350 

 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 = 4.329 (BCF = 2.132e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.923E+013  hours   (3.718E+012 days)
    Half-Life from Model Lake : 9.734E+014  hours   (4.056E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.000608        0.847        1000       
   Water     1.59            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.73e+003 hr

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