ChemSpider 2D Image | (7aS)-7a-(4-Cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile | C22H15Cl2N3O

(7aS)-7a-(4-Cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile

  • Molecular FormulaC22H15Cl2N3O
  • Average mass408.280 Da
  • Monoisotopic mass407.059204 Da
  • ChemSpider ID13168816
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(7aS)-7a-(4-Cyanbenzyl)-6-(3,5-dichlorphenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-carbonitril [German] [ACD/IUPAC Name]
(7aS)-7a-(4-Cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile [ACD/IUPAC Name]
(7aS)-7a-(4-Cyanobenzyl)-6-(3,5-dichlorophényl)-5-oxo-2,3,5,7a-tétrahydro-1H-pyrrolizine-7-carbonitrile [French] [ACD/IUPAC Name]
1H-Pyrrolizine-7-carbonitrile, 7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-2,3,5,7a-tetrahydro-5-oxo-, (7aS)- [ACD/Index Name]
7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile
(7aS)-7a-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
(7aS)-7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
2O7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 647.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.1±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2663.46
ACD/KOC (pH 5.5): 9852.11
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2663.46
ACD/KOC (pH 7.4): 9852.11
Polar Surface Area: 68 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 281.3±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-013  (Modified Grain method)
    Subcooled liquid VP: 2.42E-010 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):  0.3055
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15859 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -13.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8832
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0916
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0204
 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):  3.23E-008 Pa (2.42E-010 mm Hg)
  Log Koa (Koawin est  ): 17.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93 
       Octanol/air (Koa) model:  1.88E+005 
   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 =  13.8947 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  1.02E+006
      Log Koc:  6.009 

 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 = 2.622 (BCF = 419)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+012  hours   (7.56E+010 days)
    Half-Life from Model Lake : 1.979E+013  hours   (8.248E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       6.59e-006       17.3         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr




                    

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