ChemSpider 2D Image | tert-butyl 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate | C20H24N2O2

tert-butyl 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID2052265

More details:

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

1H-1,5-Benzodiazepine-1-carboxylic acid, 2,3,4,5-tetrahydro-4-phenyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-carboxylat
2-Methyl-2-propanyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-carboxylat [German] [ACD/IUPAC Name]
4-Phényl-2,3,4,5-tétrahydro-1H-1,5-benzodiazépine-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-Phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepine-1-carboxylic acid tert-butyl ester
904815-39-0 [RN]
tert-butyl 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate
atoms 24 bonds 26
MFCD06245547
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 461.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.8±25.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 652.78
    ACD/KOC (pH 5.5): 2996.15
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1232.40
    ACD/KOC (pH 7.4): 5656.53
    Polar Surface Area: 42 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 292.5±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.92E-006 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):  0.3178
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3830
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1105  (months      )
   Biowin4 (Primary Survey Model) :   3.3164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2817
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8623
 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):  0.000256 Pa (1.92E-006 mm Hg)
  Log Koa (Koawin est  ): 14.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  24.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.297 
       Mackay model           :  0.484 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6638 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.52E+004
      Log Koc:  4.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.847E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.189E+017  years  
  Kb Half-Life at pH 7: 1.189E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.306 (BCF = 2024)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+007  hours   (1.144E+006 days)
    Half-Life from Model Lake : 2.996E+008  hours   (1.248E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000215        4.3          1000       
   Water     5.34            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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