ChemSpider 2D Image | N-(2-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine | C15H12ClN3S

N-(2-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC15H12ClN3S
  • Average mass301.794 Da
  • Monoisotopic mass301.044037 Da
  • ChemSpider ID2152354

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

5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine, N-(2-chlorophenyl)-6,7-dihydro- [ACD/Index Name]
N-(2-Chlorophenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(2-Chlorophényl)-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
406201-50-1 [RN]
AC1MEFN0
AGN-PC-0KMBZT
AKOS005695183
CBNNSJCAKLCTIO-UHFFFAOYSA-N
MCULE-4128464770
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-249/14027056 [DBID]
ZINC04473226 [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: 479.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.5±28.7 °C
    Index of Refraction: 1.761
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1486.06
    ACD/KOC (pH 5.5): 5204.58
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3181.03
    ACD/KOC (pH 7.4): 11140.84
    Polar Surface Area: 66 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 70.2±3.0 dyne/cm
    Molar Volume: 206.6±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.38E-007 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):  0.5166
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -9.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2970
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0410  (months      )
   Biowin4 (Primary Survey Model) :   3.0015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3878
   Biowin6 (MITI Non-Linear Model):   0.0009
 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):  0.000125 Pa (9.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  48.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.657 
       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): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.277E+004
      Log Koc:  4.106 

 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 = 3.236 (BCF = 1722)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.397E+007  hours   (2.665E+006 days)
    Half-Life from Model Lake : 6.979E+008  hours   (2.908E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000128        1.05         1000       
   Water     5.73            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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