ChemSpider 2D Image | 7-Bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate | C17H13BrN2O3

7-Bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate

  • Molecular FormulaC17H13BrN2O3
  • Average mass373.201 Da
  • Monoisotopic mass372.010956 Da
  • ChemSpider ID544906

More details:

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

2H-1,4-Benzodiazepin-2-one, 3-(acetyloxy)-7-bromo-1,3-dihydro-5-phenyl- [ACD/Index Name]
7-Brom-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl-acetat [German] [ACD/IUPAC Name]
7-Bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate [ACD/IUPAC Name]
Acétate de 7-bromo-2-oxo-5-phényl-2,3-dihydro-1H-1,4-benzodiazépin-3-yle [French] [ACD/IUPAC Name]
(7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
53105-54-7 [RN]
7-bromo-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl acetate
7-bromo-2-oxo-5-phenyl-1H,3H-benzo[f]1,4-diazepin-3-yl acetate
Acetic acid 7-bromo-2-hydroxy-5-phenyl-3H-benzo[e][1,4]diazepin-3-yl ester
Acetic acid 7-bromo-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl ester

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

ChemDiv1_019339 [DBID]
MLS000556440 [DBID]
SMR000147757 [DBID]
ZINC01508682 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 508.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 89.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.39
ACD/KOC (pH 5.5): 995.90
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.34
ACD/KOC (pH 7.4): 995.43
Polar Surface Area: 68 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 242.9±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-008 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):  2.778
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.477 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0361
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2415
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2795
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 12.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  0.272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5424 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+004
      Log Koc:  4.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.192 (BCF = 155.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.906E+006  hours   (3.711E+005 days)
    Half-Life from Model Lake : 9.716E+007  hours   (4.048E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0513          2.61         1000       
   Water     14.1            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.9             8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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