ChemSpider 2D Image | Cyprazepam | C19H18ClN3O

Cyprazepam

  • Molecular FormulaC19H18ClN3O
  • Average mass339.819 Da
  • Monoisotopic mass339.113831 Da
  • ChemSpider ID16736916

More details:






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

15687-07-7 [RN]
2072
3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-(cyclopropylmethyl)-5-phenyl-, 4-oxide [ACD/Index Name]
4-Oxyde de 7-chloro-N-(cyclopropylméthyl)-5-phényl-3H-1,4-benzodiazépin-2-amine [French] [ACD/IUPAC Name]
7-Chlor-N-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-amin-4-oxid [German] [ACD/IUPAC Name]
7-Chloro-N-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide [ACD/IUPAC Name]
ciprazepam [Spanish] [INN]
cyprazépam [French] [INN]
cyprazepamum [Latin] [INN]
More...

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

933N61G4SL [DBID]
UNII-933N61G4SL [DBID]
BRN 0694716 [DBID]
UNII:933N61G4SL [DBID]
W 3623 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.3±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 95.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.64
ACD/KOC (pH 5.5): 1339.83
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.18
ACD/KOC (pH 7.4): 1352.35
Polar Surface Area: 53 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 251.2±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-017  (Modified Grain method)
    Subcooled liquid VP: 1.91E-014 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):  88.48
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12816 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 :   5.48E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6020
   Biowin2 (Non-Linear Model)     :   0.1318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1231
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4639
 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):  2.55E-012 Pa (1.91E-014 mm Hg)
  Log Koa (Koawin est  ): 18.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+006 
       Octanol/air (Koa) model:  1.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9393 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.752E+006
      Log Koc:  6.243 

 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: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+015  hours   (8.219E+013 days)
    Half-Life from Model Lake : 2.152E+016  hours   (8.966E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.000431        1.56         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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