ChemSpider 2D Image | (3'R)-4-Methyl-3'-phenylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione | C17H14N2O3

(3'R)-4-Methyl-3'-phenylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID314388

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3'R)-4-Methyl-3'-phenylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dion [German] [ACD/IUPAC Name]
(3'R)-4-Methyl-3'-phenylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione [ACD/IUPAC Name]
(3'R)-4-Méthyl-3'-phénylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione [French] [ACD/IUPAC Name]
Spiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, (3'R)- [ACD/Index Name]
19553-26-5 [RN]
20007-87-8 [RN]
Cyclopenin
Spiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5 (1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)-
Spiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione, 4-methyl-3'-phenyl-, cis-(-)-

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

AI3-15541 [DBID]
NCI60_004628 [DBID]
NSC604989 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 572.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.689
    Molar Refractivity: 80.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.81
    ACD/KOC (pH 5.5): 122.70
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.81
    ACD/KOC (pH 7.4): 122.70
    Polar Surface Area: 62 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 65.8±5.0 dyne/cm
    Molar Volume: 209.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-011  (Modified Grain method)
    Subcooled liquid VP: 9.58E-009 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):  13.11
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  447.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6245
   Biowin2 (Non-Linear Model)     :   0.7024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2416  (months      )
   Biowin4 (Primary Survey Model) :   3.6757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2235
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5783
 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):  1.28E-006 Pa (9.58E-009 mm Hg)
  Log Koa (Koawin est  ): 13.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  8.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4254 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.81
      Log Koc:  1.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.406E-009  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.205E-009  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7: 2.335E+007  years    [cis-isomer]
  Ka Half-Life at pH 7: 9.961E+007  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.009 (BCF = 102.1)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.203E+008  hours   (1.751E+007 days)
    Half-Life from Model Lake : 4.585E+009  hours   (1.91E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00155         7.92         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.833           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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