ChemSpider 2D Image | 9-Benzyl-2-chloro-6-[(E)-2-phenylvinyl]-9H-purine | C20H15ClN4

9-Benzyl-2-chloro-6-[(E)-2-phenylvinyl]-9H-purine

  • Molecular FormulaC20H15ClN4
  • Average mass346.813 Da
  • Monoisotopic mass346.098511 Da
  • ChemSpider ID4976730
  • Double-bond stereo - Double-bond stereo


More details:






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

9-Benzyl-2-chlor-6-[(E)-2-phenylvinyl]-9H-purin [German] [ACD/IUPAC Name]
9-Benzyl-2-chloro-6-[(E)-2-phenylvinyl]-9H-purine [ACD/IUPAC Name]
9-Benzyl-2-chloro-6-[(E)-2-phénylvinyl]-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 2-chloro-6-[(E)-2-phenylethenyl]-9-(phenylmethyl)- [ACD/Index Name]
176515-30-3 [RN]
9-Benzyl-2-chloro-6-((E)-styryl)-9H-purine
9-benzyl-2-chloro-6-[(E)-2-phenylethenyl]-9H-purine
9-Benzyl-2-chloro-6-styryl-9H-purine
9H-PURINE, 2-CHLORO-6-[(1E)-2-PHENYLETHENYL]-9-(PHENYLMETHYL)-

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

AIDS054905 [DBID]
AIDS-054905 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1634.20
ACD/KOC (pH 5.5): 6945.14
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1634.21
ACD/KOC (pH 7.4): 6945.18
Polar Surface Area: 44 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 274.7±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.6E-009 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):  0.7449
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6562
   Biowin2 (Non-Linear Model)     :   0.4174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2664
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3339
 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):  6.13E-007 Pa (4.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3511 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.9511 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.476 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.697E+005
      Log Koc:  5.230 

 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 = 2.852 (BCF = 710.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+008  hours   (7.806E+006 days)
    Half-Life from Model Lake : 2.044E+009  hours   (8.516E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00912         1.3          1000       
   Water     10.6            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  10.2            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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