ChemSpider 2D Image | Methyl (7-bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetate | C18H15BrN2O3

Methyl (7-bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetate

  • Molecular FormulaC18H15BrN2O3
  • Average mass387.227 Da
  • Monoisotopic mass386.026611 Da
  • ChemSpider ID548934

More details:

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

(7-Bromo-2-oxo-5-phényl-2,3-dihydro-1H-1,4-benzodiazépin-1-yl)acétate de méthyle [French] [ACD/IUPAC Name]
(7-Bromo-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl)-acetic acid methyl ester
1H-1,4-Benzodiazepine-1-acetic acid, 7-bromo-2,3-dihydro-2-oxo-5-phenyl-, methyl ester [ACD/Index Name]
Methyl (7-bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetate [ACD/IUPAC Name]
Methyl-(7-brom-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetat [German] [ACD/IUPAC Name]
118885-14-6 [RN]
AC1LCKOU
AGN-PC-0JU3U6
HMS642H13
methyl 2-(7-bromo-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-1-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03296485 [DBID]
ChemDiv1_019527 [DBID]
ZINC02290958 [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: 564.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.31
ACD/KOC (pH 5.5): 866.64
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.48
ACD/KOC (pH 7.4): 868.28
Polar Surface Area: 59 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 265.0±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  27.67
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.942E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3326
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2788
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 10.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6703 E-12 cm3/molecule-sec
      Half-Life =     1.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.214 (BCF = 16.37)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+007  hours   (5.156E+005 days)
    Half-Life from Model Lake :  1.35E+008  hours   (5.625E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0259          24           1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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