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Search term: MF = 'C_{19}H_{16}ClFN_{2}O_{2}'
ChemSpider 2D Image | 7-Chloro-4-(cyclopropylcarbonyl)-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one | C19H16ClFN2O2

7-Chloro-4-(cyclopropylcarbonyl)-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC19H16ClFN2O2
  • Average mass358.794 Da
  • Monoisotopic mass358.088440 Da
  • ChemSpider ID3834270

More details:

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

2H-1,4-Benzodiazepin-2-one, 7-chloro-4-(cyclopropylcarbonyl)-5-(4-fluorophenyl)-1,3,4,5-tetrahydro- [ACD/Index Name]
7-Chlor-4-(cyclopropylcarbonyl)-5-(4-fluorphenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-4-(cyclopropylcarbonyl)-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-4-(cyclopropylcarbonyl)-5-(4-fluorophényl)-1,3,4,5-tétrahydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-Chloro-4-cyclopropanecarbonyl-5-(4-fluoro-phenyl)-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-one

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

EU-0087634 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.82
ACD/KOC (pH 5.5): 1219.46
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.82
ACD/KOC (pH 7.4): 1219.46
Polar Surface Area: 49 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 258.5±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-011  (Modified Grain method)
    Subcooled liquid VP: 5.62E-009 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):  42.97
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.406E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0756
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0297
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2041
 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):  7.49E-007 Pa (5.62E-009 mm Hg)
  Log Koa (Koawin est  ): 11.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  0.0813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0012 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.385E+004
      Log Koc:  4.805 

 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 = 1.199 (BCF = 15.79)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.087E+007  hours   (2.12E+006 days)
    Half-Life from Model Lake :  5.55E+008  hours   (2.312E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0105          2.09         1000       
   Water     13.9            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 3.76e+003 hr

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