ChemSpider 2D Image | Benzodiazepine | C15H12N2O

Benzodiazepine

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID68659

More details:






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

1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one
220-781-3 [EINECS]
2898-08-0 [RN]
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-5-phenyl- [ACD/Index Name]
5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
5-Phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
5-Phenyl-1,3-dihydro-benzo[e][1,4]d iazepin-2-one
5-Phenyl-1,3-dihydro-benzo[e][1,4]d; iazepin-2-one
5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
More...

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

BAS 03296478 [DBID]
CCRIS 4693 [DBID]
Maybridge1_006686 [DBID]
NSC656624 [DBID]
ZINC00086336 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 424.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.5±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.57
ACD/KOC (pH 5.5): 408.66
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.44
ACD/KOC (pH 7.4): 419.91
Polar Surface Area: 41 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 195.3±7.0 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) =  2.23
    Log Kow (Exper. database match) =  2.18
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  386.9
       log Kow used: 2.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (exp database)
  Log Kaw used:  -8.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9733
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2295
   Biowin6 (MITI Non-Linear Model):   0.1099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4925
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.00378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8919 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5463
      Log Koc:  3.737 

 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 = 0.979 (BCF = 9.519)
       log Kow used: 2.18 (expkow database)

 Volatilization from Water:
    Henry LC:  2.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+006  hours   (1.562E+005 days)
    Half-Life from Model Lake : 4.091E+007  hours   (1.704E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00438         12.9         1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.0978          8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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