ChemSpider 2D Image | 3,3,11-Trimethyl-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol | C16H20N2O

3,3,11-Trimethyl-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID21354554

More details:

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

2H-Dibenzo[b,e][1,4]diazepin-1-ol, 3,4,10,11-tetrahydro-3,3,11-trimethyl- [ACD/Index Name]
3,3,11-Trimethyl-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol [ACD/IUPAC Name]
3,3,11-Trimethyl-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol [German] [ACD/IUPAC Name]
3,3,11-Triméthyl-3,4,10,11-tétrahydro-2H-dibenzo[b,e][1,4]diazépin-1-ol [French] [ACD/IUPAC Name]
895848-71-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 399.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 195.1±27.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 75.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 30.38
    ACD/KOC (pH 5.5): 261.82
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 115.31
    ACD/KOC (pH 7.4): 993.85
    Polar Surface Area: 45 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 214.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  9.591
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3661
   Biowin2 (Non-Linear Model)     :   0.0408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1036
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4642
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.0741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.0408 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  457.9
      Log Koc:  2.661 

 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 = 2.321 (BCF = 209.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+006  hours   (5.806E+004 days)
    Half-Life from Model Lake :  1.52E+007  hours   (6.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00883         0.255        1000       
   Water     16              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  3.12            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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