ChemSpider 2D Image | DAZEPINIL | C17H18N2

DAZEPINIL

  • Molecular FormulaC17H18N2
  • Average mass250.338 Da
  • Monoisotopic mass250.147003 Da
  • ChemSpider ID48264

More details:

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

2,3-Dimethyl-4-phenyl-4,5-dihydro-3H-1,3-benzodiazepin [German] [ACD/IUPAC Name]
2,3-Dimethyl-4-phenyl-4,5-dihydro-3H-1,3-benzodiazepine [ACD/IUPAC Name]
2,3-Diméthyl-4-phényl-4,5-dihydro-3H-1,3-benzodiazépine [French] [ACD/IUPAC Name]
3H-1,3-Benzodiazepine, 4,5-dihydro-2,3-dimethyl-4-phenyl- [ACD/Index Name]
4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine
730EPY2HSM
75991-50-3 [RN]
DAZEPINIL
Dazepinil, (R)-
Dazepinil, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5926 [DBID]
2W8VO3C63D [DBID]
8XQB4DO2W9 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.5±30.7 °C
Index of Refraction: 1.597
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 13.56
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 16.46
Polar Surface Area: 16 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 234.5±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-006  (Modified Grain method)
    Subcooled liquid VP: 5.52E-005 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):  106.2
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -5.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8111
   Biowin2 (Non-Linear Model)     :   0.8618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0233
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0525
 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):  0.00736 Pa (5.52E-005 mm Hg)
  Log Koa (Koawin est  ): 9.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000408 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0145 
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7135 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.484E+005
      Log Koc:  5.171 

 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 = 2.324 (BCF = 210.8)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.941E+004  hours   (1225 days)
    Half-Life from Model Lake :  3.21E+005  hours   (1.337E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0732          2.55         1000       
   Water     15.2            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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