ChemSpider 2D Image | MFCD00545284 | C15H12N2O

MFCD00545284

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID154737

More details:






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

2H-1,5-Benzodiazepin-2-one, 1,3-dihydro-4-phenyl- [ACD/Index Name]
4-Phenyl-1,3-dihydro-2H-1,5-benzodiazepin-2-on [German] [ACD/IUPAC Name]
4-Phenyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one [ACD/IUPAC Name]
4-Phényl-1,3-dihydro-2H-1,5-benzodiazépin-2-one [French] [ACD/IUPAC Name]
MFCD00545284
[16439-95-5]
1,3-dihydro-4-phenyl(1,5)benzodiazepine-2-thione
16439-95-5 [RN]
2H-1,5-BENZODIAZEPIN-2-ONE,1,3-DIHYDRO-4-PHENYL-
4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
More...

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

AIDS083976 [DBID]
AIDS-083976 [DBID]
BAS 01392473 [DBID]
ChemDiv1_023855 [DBID]
MLS000526032 [DBID]
NCI60_015310 [DBID]
NSC645039 [DBID]
SMR000116506 [DBID]
ZINC00329775 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±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: 1.36
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.29
ACD/KOC (pH 5.5): 409.42
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.89
ACD/KOC (pH 7.4): 442.32
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) =  2.86

 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):  101
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.264E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -8.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.552
      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  ): 11.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7781 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.835 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    :  5351
      Log Koc:  3.728 

 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 = 1.504 (BCF = 31.94)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+007  hours   (7.545E+005 days)
    Half-Life from Model Lake : 1.975E+008  hours   (8.231E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000789        13.7         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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