ChemSpider 2D Image | 3h-1,4-benzodiazepin-2-ol, 7-bromo-5-phenyl- | C15H11BrN2O

3h-1,4-benzodiazepin-2-ol, 7-bromo-5-phenyl-

  • Molecular FormulaC15H11BrN2O
  • Average mass315.165 Da
  • Monoisotopic mass314.005463 Da
  • ChemSpider ID68651

More details:

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

2894-61-3 [RN]
2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-phenyl- [ACD/Index Name]
3h-1,4-benzodiazepin-2-ol, 7-bromo-5-phenyl-
7-Brom-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Bromo-5-Phenyl-1,2-Di-Hydro-3H-1,4-Benzodiazepine-2-One
7-Bromo-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Bromo-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
2H-1,4-Benzodiazepin-2-one,7-bromo-1,3-dihydro-5-phenyl-
7-Bpdbd
7-Bromo-2,3-dihydro-5-phenyl-1H-1,4-benzodiazepin-2-one
More...

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

B5O0SGUU77 [DBID]
BAS 00926990 [DBID]
ChemDiv1_020739 [DBID]
ChemDivAM_000745 [DBID]
ZINC00321285 [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: 464.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.9±28.7 °C
Index of Refraction: 1.680
Molar Refractivity: 78.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.90
ACD/KOC (pH 5.5): 1049.93
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.44
ACD/KOC (pH 7.4): 1054.81
Polar Surface Area: 41 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 207.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-007 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):  5.818
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8896
   Biowin2 (Non-Linear Model)     :   0.1947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0773
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0277
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (Koawin est  ): 11.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.0979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8728 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 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): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.413E+004
      Log Koc:  4.383 

 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 = 2.217 (BCF = 164.8)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+006  hours   (1.146E+005 days)
    Half-Life from Model Lake :     3E+007  hours   (1.25E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0188          2.66         1000       
   Water     12.3            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.76            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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