ChemSpider 2D Image | 4-Chloro-6-(4-chloro-phenyl)-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene | C15H10Cl2N2S

4-Chloro-6-(4-chloro-phenyl)-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene

  • Molecular FormulaC15H10Cl2N2S
  • Average mass321.224 Da
  • Monoisotopic mass319.994171 Da
  • ChemSpider ID1782314

More details:

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

12-chloro-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene
4-Chlor-2-(4-chlorphenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-2-(4-chlorophenyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-2-(4-chlorophényl)-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
4-Chloro-6-(4-chloro-phenyl)-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene
565192-20-3 [RN]
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-2-(4-chlorophenyl)-6,7-dihydro- [ACD/Index Name]
12-chloro-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9,11-tetraene
4-chloro-2-(4-chlorophenyl)-5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]th iophene
4-chloro-2-(4-chlorophenyl)-5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03269647 [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: 388.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 188.6±27.9 °C
Index of Refraction: 1.711
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16873.24
ACD/KOC (pH 5.5): 36933.02
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16873.38
ACD/KOC (pH 7.4): 36933.30
Polar Surface Area: 54 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 217.8±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-009  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.1991
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -4.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3391
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9264  (months      )
   Biowin4 (Primary Survey Model) :   2.9165  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2900
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7138
 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):  6.64E-005 Pa (4.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0452 
       Octanol/air (Koa) model:  0.00589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1846 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.713E+004
      Log Koc:  4.827 

 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 = 3.506 (BCF = 3208)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3571  hours   (148.8 days)
    Half-Life from Model Lake : 3.911E+004  hours   (1629 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0767          6.39         1000       
   Water     5.37            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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