ChemSpider 2D Image | Nortetrazepam | C15H15ClN2O

Nortetrazepam

  • Molecular FormulaC15H15ClN2O
  • Average mass274.745 Da
  • Monoisotopic mass274.087280 Da
  • ChemSpider ID145774

More details:






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

10379-11-0 [RN]
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(1-cyclohexen-1-yl)-1,3-dihydro- [ACD/Index Name]
7-Chlor-5-(1-cyclohexen-1-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(1-cyclohexen-1-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-(1-cyclohexén-1-yl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-chloro-5-(cyclohex-1-en-1-yl)-1,3-dihydro-2h-1,4-benzodiazepin-2-one
Nortetrazepam [Wiki]
Nortetrazepamum [Latin]
1123-19-9 [RN]
7-Chlor-5-(1-cyclohexenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-on
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CB 4260 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2310 (estimated with error: 89) NIST Spectra mainlib_120283
      2520 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 10379110; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.18
ACD/KOC (pH 5.5): 1484.92
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.34
ACD/KOC (pH 7.4): 1540.25
Polar Surface Area: 41 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 204.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 6.85E-007 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):  1.226
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -5.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7155
   Biowin2 (Non-Linear Model)     :   0.4864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6406
 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):  9.13E-005 Pa (6.85E-007 mm Hg)
  Log Koa (Koawin est  ): 10.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7370 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.684580 E-17 cm3/molecule-sec
      Half-Life =     0.149 Days (at 7E11 mol/cm3)
      Half-Life =      3.579 Hrs
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.413E+004
      Log Koc:  4.383 

 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 = 3.038 (BCF = 1092)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+004  hours   (956 days)
    Half-Life from Model Lake : 2.504E+005  hours   (1.044E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0339          1.04         1000       
   Water     12.6            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  21.1            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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