ChemSpider 2D Image | Cloxazolam | C17H14Cl2N2O2

Cloxazolam

  • Molecular FormulaC17H14Cl2N2O2
  • Average mass349.211 Da
  • Monoisotopic mass348.043243 Da
  • ChemSpider ID2714

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10-Chlor-11b-(2-chlorphenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-on [German] [ACD/IUPAC Name]
10-Chloro-11b-(2-chlorophenyl)-2,3,5,6,7,11b-hexahydrobenzo[6,7]-1,4-diazepino[5,4-b]oxazol-6-one
10-Chloro-11b-(2-chlorophenyl)-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one [ACD/IUPAC Name]
10-Chloro-11b-(2-chlorophényl)-2,3,7,11b-tétrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazépin-6(5H)-one [French] [ACD/IUPAC Name]
10-Chloro-11b-(2-chlorophenyl)-2,3,7,11b-tetrahydrooxazolo[3,2d][1,4]benzodiazepin-6(5H)-one
10-Chloro-11b-(2-chlorophenyl)-6-oxo-2,3,5,6,7,11b-hexahydrooxazolo[3,2-d][1,4]benzodiazepine
24166-13-0 [RN]
3400
7-Chloro-5-(2-chlorophenyl)tetrahydrooxazolo[5,4-b]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
Cloxazolam [JP15] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

079O9GV92Z [DBID]
BRN 0569691 [DBID]
CS 370 [DBID]
D01268 [DBID]
DEA No. 2753 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2759 (estimated with error: 89) NIST Spectra mainlib_248204
      2405 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 24166130; Active phase: OV-1; Data type: Kovats RI; Authors: Schutz, H., Modern screening strategies in analytical toxicology with special regard to new benzodiazepines, Z. Rechtsmed., 100, 1988, 19-37.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2405 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 24166130; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 521.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.4±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.09
ACD/KOC (pH 5.5): 1561.03
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.15
ACD/KOC (pH 7.4): 1561.52
Polar Surface Area: 42 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 233.7±5.0 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  2.86
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.904E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3099
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4844  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2307
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4513 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2019
      Log Koc:  3.305 

 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 = 2.312 (BCF = 205)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+010  hours   (4.469E+008 days)
    Half-Life from Model Lake :  1.17E+011  hours   (4.876E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       8.94e-006       6.05         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr




                    

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