ChemSpider 2D Image | 7-(4-Chlorophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine | C18H11ClN6

7-(4-Chlorophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine

  • Molecular FormulaC18H11ClN6
  • Average mass346.773 Da
  • Monoisotopic mass346.073364 Da
  • ChemSpider ID2036284

More details:

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

7-(4-Chlorophenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
7-(4-Chlorophényl)-9-phényl-7H-pyrrolo[3,2-e]tétrazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-9-phenyl-7H-pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
7H-Pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine, 7-(4-chlorophenyl)-9-phenyl- [ACD/Index Name]
507273-47-4 [RN]
AC1MBRGJ
AGN-PC-0KKKHZ
AKOS004902437
MFCD06661442

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

ZINC03852017 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.793
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.10
    ACD/KOC (pH 5.5): 1990.17
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.10
    ACD/KOC (pH 7.4): 1990.17
    Polar Surface Area: 61 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 65.0±7.0 dyne/cm
    Molar Volume: 229.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-011  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  0.7231
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -14.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5281
   Biowin2 (Non-Linear Model)     :   0.1060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.1870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2230
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3977
 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):  5.45E-007 Pa (4.09E-009 mm Hg)
  Log Koa (Koawin est  ): 18.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5 
       Octanol/air (Koa) model:  2.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4057 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.598E+006
      Log Koc:  6.204 

 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 = 1.863 (BCF = 72.9)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+013  hours   (8.77E+011 days)
    Half-Life from Model Lake : 2.296E+014  hours   (9.567E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       8.3e-008        14.7         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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