ChemSpider 2D Image | N-(4-Chlorophenyl)-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-amine | C16H12ClN5S

N-(4-Chlorophenyl)-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-amine

  • Molecular FormulaC16H12ClN5S
  • Average mass341.818 Da
  • Monoisotopic mass341.050201 Da
  • ChemSpider ID741829

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

8H-Cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-amine, N-(4-chlorophenyl)-9,10-dihydro- [ACD/Index Name]
N-(4-Chlorophenyl)-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-amine [ACD/IUPAC Name]
N-(4-Chlorophényl)-9,10-dihydro-8H-cyclopenta[4,5]thiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-amine [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-amin [German] [ACD/IUPAC Name]
4-chloro-N-(3,8,9,10-tetrahydro-2H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-ylidene)aniline
723740-16-7 [RN]
AC1LI4YI
AGN-PC-0JWZBX
AO-476/42871115
MCULE-7453354648
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00383394 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.881
    Molar Refractivity: 92.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 3960.62
    ACD/KOC (pH 5.5): 13086.75
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3961.93
    ACD/KOC (pH 7.4): 13091.06
    Polar Surface Area: 83 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 74.0±7.0 dyne/cm
    Molar Volume: 201.0±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.97E-008 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):  0.01008
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -12.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2780
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9525  (months      )
   Biowin4 (Primary Survey Model) :   2.9438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5069
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6847
 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):  3.96E-006 Pa (2.97E-008 mm Hg)
  Log Koa (Koawin est  ): 17.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.1646 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.534E+004
      Log Koc:  4.877 

 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 = 3.563 (BCF = 3654)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.204E+010  hours   (2.168E+009 days)
    Half-Life from Model Lake : 5.677E+011  hours   (2.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       2.78e-006       1.05         1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

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