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ChemSpider 2D Image | 2-[2-(4-Chlorophenyl)-4,6-dioxo-3-phenylhexahydro-5H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C26H20ClN3O3S

2-[2-(4-Chlorophenyl)-4,6-dioxo-3-phenylhexahydro-5H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC26H20ClN3O3S
  • Average mass489.973 Da
  • Monoisotopic mass489.091400 Da
  • ChemSpider ID3311305

More details:

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

2-[2-(4-Chlorophenyl)-4,6-dioxo-3-phenylhexahydro-5H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-[2-(4-Chlorophényl)-4,6-dioxo-3-phénylhexahydro-5H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-[2-(4-Chlorphenyl)-4,6-dioxo-3-phenylhexahydro-5H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carbonitrile, 2-[2-(4-chlorophenyl)hexahydro-4,6-dioxo-3-phenyl-5H-pyrrolo[3,4-d]isoxazol-5-yl]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-(2-(4-chlorophenyl)-4,6-dioxo-3-phenyltetrahydro-2H-pyrrolo[3,4-d]isoxazol-5(3H)-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-[5-(4-chlorophenyl)-1,3-dioxo-6-phenyl-2,4,5,6,3a,6a-hexahydro-4-oxa-2,5-diazapentalen-2-yl]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile

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

Density: 1.5±0.1 g/cm3
Boiling Point: 772.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 420.8±35.7 °C
Index of Refraction: 1.728
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1322.81
ACD/KOC (pH 5.5): 5969.89
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1322.81
ACD/KOC (pH 7.4): 5969.89
Polar Surface Area: 102 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 79.7±5.0 dyne/cm
Molar Volume: 323.6±5.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-017  (Modified Grain method)
    Subcooled liquid VP: 7.45E-014 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):  0.07683
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.734E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.8366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6997  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6506
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5785
 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):  9.93E-012 Pa (7.45E-014 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+005 
       Octanol/air (Koa) model:  3.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1244 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.56E+006
      Log Koc:  6.193 

 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 = 2.698 (BCF = 498.8)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.153E+010  hours   (1.314E+009 days)
    Half-Life from Model Lake :  3.44E+011  hours   (1.433E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0219          2.73         1000       
   Water     5.52            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  6.75            3.89e+004    0          
     Persistence Time: 5.13e+003 hr

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