ChemSpider 2D Image | 1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one | C9H10N2O

1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID194390

More details:

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

1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
1,3,4,5-Tetrahydro-2H-1,5-benzodiazepin-2-on [German] [ACD/IUPAC Name]
1,3,4,5-TETRAHYDRO-2H-1,5-BENZODIAZEPIN-2-ONE [ACD/IUPAC Name]
1,3,4,5-Tétrahydro-2H-1,5-benzodiazépin-2-one [French] [ACD/IUPAC Name]
1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one
2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro- [ACD/Index Name]
5755-07-7 [RN]
[5755-07-7] [RN]
07/07/55
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00612448 [DBID]
07.07.5755 [DBID]
5755/7/7 0:00:00 [DBID]
BAS 00340527 [DBID]
CCRIS 4693 [DBID]
NSC11707 [DBID]
SDCCGMLS-0065551.P001 [DBID]
ZINC03865934 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 376.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 178.7±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 79.86
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 83.03
Polar Surface Area: 41 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 142.6±3.0 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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-006  (Modified Grain method)
    Subcooled liquid VP: 6.38E-005 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):  1.985e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7682.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.580E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -10.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6467
   Biowin2 (Non-Linear Model)     :   0.8161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2709
   Biowin6 (MITI Non-Linear Model):   0.1760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6314
 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):  0.00851 Pa (6.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0530 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.4
      Log Koc:  2.027 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.534E+008  hours   (1.472E+007 days)
    Half-Life from Model Lake : 3.855E+009  hours   (1.606E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.9e-005        4.5          1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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