ChemSpider 2D Image | 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE | C18H20ClN5O

6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE

  • Molecular FormulaC18H20ClN5O
  • Average mass357.837 Da
  • Monoisotopic mass357.135651 Da
  • ChemSpider ID4405

More details:

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

6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
9H-Purin-2-amine, N-(3-chlorophenyl)-6-(cyclohexylmethoxy)- [ACD/Index Name]
N-(3-Chlorophenyl)-6-(cyclohexylmethoxy)-3H-purin-2-amine [ACD/IUPAC Name]
N-(3-Chlorophényl)-6-(cyclohexylméthoxy)-3H-purin-2-amine [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-6-(cyclohexylmethoxy)-3H-purin-2-amin [German] [ACD/IUPAC Name]
1H-PURIN-2-AMINE, N-(3-CHLOROPHENYL)-6-(CYCLOHEXYLMETHOXY)-
444722-81-0 [RN]
6CP
Disorder Present

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2461.99
ACD/KOC (pH 5.5): 9296.85
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2423.41
ACD/KOC (pH 7.4): 9151.14
Polar Surface Area: 76 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 266.0±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.1728
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.913E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2929
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   3.1349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1072
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6778
 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):  6.87E-008 Pa (5.15E-010 mm Hg)
  Log Koa (Koawin est  ): 13.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.7 
       Octanol/air (Koa) model:  8.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.4412 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.519 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    :  6319
      Log Koc:  3.801 

 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 = 3.364 (BCF = 2311)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.327E+006  hours   (3.47E+005 days)
    Half-Life from Model Lake : 9.085E+007  hours   (3.785E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0138          0.784        1000       
   Water     6.84            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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