ChemSpider 2D Image | 5743 | C18H13Cl2N3O2

5743

  • Molecular FormulaC18H13Cl2N3O2
  • Average mass374.221 Da
  • Monoisotopic mass373.038483 Da
  • ChemSpider ID2314554

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

2-(7-Chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)-1,3-oxazol-4(5H)-one
2-[7-Chlor-5-(2-chlorphenyl)-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]-1,3-oxazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[7-Chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]-1,3-oxazol-4(5H)-one [ACD/IUPAC Name]
2-[7-Chloro-5-(2-chlorophényl)-2,3-dihydro-1H-1,4-benzodiazépin-1-yl]-1,3-oxazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Oxazolone, 2-(7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)-;
4(5H)-Oxazolone, 2-[7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]- [ACD/Index Name]
5743
76053-16-2 [RN]
Reclazepam
YJL42911RA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC 33963 [DBID]
SC-33963 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 501.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.3±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.89
ACD/KOC (pH 5.5): 1144.29
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.21
ACD/KOC (pH 7.4): 1172.82
Polar Surface Area: 54 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 250.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  25.54
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0244 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 :   3.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.140E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2045
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9590  (months      )
   Biowin4 (Primary Survey Model) :   2.9771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2721
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9965
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5465 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.081E+004
      Log Koc:  4.784 

 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 = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.474E+009  hours   (1.448E+008 days)
    Half-Life from Model Lake :  3.79E+010  hours   (1.579E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00018         3.8          1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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