ChemSpider 2D Image | Tuclazepam | C17H16Cl2N2O

Tuclazepam

  • Molecular FormulaC17H16Cl2N2O
  • Average mass335.228 Da
  • Monoisotopic mass334.063965 Da
  • ChemSpider ID9899200

More details:






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

[7-Chlor-5-(2-chlorphenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanol [German] [ACD/IUPAC Name]
[7-Chloro-5-(2-chlorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanol [ACD/IUPAC Name]
[7-Chloro-5-(2-chlorophényl)-1-méthyl-2,3-dihydro-1H-1,4-benzodiazépin-2-yl]méthanol [French] [ACD/IUPAC Name]
1H-1,4-Benzodiazepine-2-methanol, 7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1-methyl- [ACD/Index Name]
1H-1,4-Benzodiazepine-2-methanol, 7-chloro-5-(o-chlorophenyl)-2,3-dihydro-1-methyl-
51037-88-8 [RN]
7-Chlor-5-(2-chlorphenyl)-2,3-dihydro-1-methyl-1H-1,4-benzodiazepin-2-methanol
7-Chloro-5-(2-chlorophenyl)-2,3-dihydro-1-methyl-1H-1,4-benzodiazepine-2-methanol
7-Chloro-5-(o-chlorophenyl)-2,3-dihydro-1-methyl-1H-1,4-benzodiazepine-2-methanol
Tuclazepam [INN]

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

343211YULR [DBID]
4494 [DBID]
UNII:343211YULR [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 489.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 249.5±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 359.29
ACD/KOC (pH 5.5): 2309.60
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.74
ACD/KOC (pH 7.4): 2447.50
Polar Surface Area: 36 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 251.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 7.62E-009 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):  8.222
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1766
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9503  (months      )
   Biowin4 (Primary Survey Model) :   2.8748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0570
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7127
 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):  1.02E-006 Pa (7.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8491 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5273
      Log Koc:  3.722 

 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 = 1.324 (BCF = 21.09)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+008  hours   (7.558E+006 days)
    Half-Life from Model Lake : 1.979E+009  hours   (8.245E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00398         2.96         1000       
   Water     9.5             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.758           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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