ChemSpider 2D Image | bentazepam | C17H16N2OS

bentazepam

  • Molecular FormulaC17H16N2OS
  • Average mass296.387 Da
  • Monoisotopic mass296.098328 Da
  • ChemSpider ID11248641

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

1,3,6,7,8,9-Hexahydro-5-phenyl-2H-[1]benzothieno[2,3-e]-1,4-diazepin-2-one
29462-18-8 [RN]
2H-[1]Benzothieno[2,3-e]-1,4-diazepin-2-one, 1,3,6,7,8,9-hexahydro-5-phenyl- [ACD/Index Name]
3726
5-Phenyl-1,3,6,7,8,9-hexahydro-2H-[1]benzothieno[2,3-e][1,4]diazepin-2-on [German] [ACD/IUPAC Name]
5-Phenyl-1,3,6,7,8,9-hexahydro-2H-[1]benzothieno[2,3-e][1,4]diazepin-2-one [ACD/IUPAC Name]
5-Phényl-1,3,6,7,8,9-hexahydro-2H-[1]benzothiéno[2,3-e][1,4]diazépin-2-one [French] [ACD/IUPAC Name]
6,7-Tetramethylene-5-phenyl-1,2-dihydro-3H-thieno[2,3-e][1,4]diazepin-2-one
1,3,6,7,8,9-Hexahydro-5-phenyl-2H-(1)benzothieno(2,3-e)-1,4-diazepin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66JKK43S1Z [DBID]
BRN 1083088 [DBID]
CI 718 [DBID]
QM 6008 [DBID]
UNII:66JKK43S1Z [DBID]
UNII-66JKK43S1Z [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.8±30.1 °C
Index of Refraction: 1.733
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.50
ACD/KOC (pH 5.5): 1895.76
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.77
ACD/KOC (pH 7.4): 1897.75
Polar Surface Area: 70 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 213.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  4.822
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0540
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0541
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5944
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8242 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.357E+004
      Log Koc:  4.526 

 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 = 2.390 (BCF = 245.4)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.195E+006  hours   (3.415E+005 days)
    Half-Life from Model Lake :  8.94E+007  hours   (3.725E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.019           1.25         1000       
   Water     13.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  3.17            8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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