ChemSpider 2D Image | (1S,13bR)-1,2-Dimethyl-2,3,9,13b-tetrahydro-1H-dibenzo[c,f]imidazo[1,5-a]azepine | C18H20N2

(1S,13bR)-1,2-Dimethyl-2,3,9,13b-tetrahydro-1H-dibenzo[c,f]imidazo[1,5-a]azepine

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID110697

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,13bR)-1,2-Dimethyl-2,3,9,13b-tetrahydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin [German] [ACD/IUPAC Name]
(1S,13bR)-1,2-Dimethyl-2,3,9,13b-tetrahydro-1H-dibenzo[c,f]imidazo[1,5-a]azepine [ACD/IUPAC Name]
(1S,13bR)-1,2-Diméthyl-2,3,9,13b-tétrahydro-1H-dibenzo[c,f]imidazo[1,5-a]azépine [French] [ACD/IUPAC Name]
1H-Dibenz[c,f]imidazo[1,5-a]azepine, 2,3,9,13b-tetrahydro-1,2-dimethyl-, (1S,13bR)- [ACD/Index Name]
(5S,6R)-4,5-dimethyl-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
1,2-Dimethyl-2,3,9,13b-tetrahydro-1Hdibenzo(c,f)imidazo(1,5-a)azepine
1,2-DIMETHYL-2,3,9,13B-TETRAHYDRO-1HDIBENZO[C,F]IMIDAZO[1,5-A]AZEPINE
124097-52-5 [RN]
1H-Dibenz(c,f)imidazo(1,5-a)azepine, 2,3,9,13b-tetrahydro-1,2-dimethyl-, (2S-trans)-

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

Brl 41992 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 181.1±13.5 °C
Index of Refraction: 1.661
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 12.23
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 71.19
ACD/KOC (pH 7.4): 556.40
Polar Surface Area: 6 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 224.3±5.0 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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-006  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  24.83
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.161E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2658
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   2.8218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2107
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4055
 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):  0.00545 Pa (4.09E-005 mm Hg)
  Log Koa (Koawin est  ): 8.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  4.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.00347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.8521 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.137 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.581E+004
      Log Koc:  4.412 

 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 = 1.822 (BCF = 66.3)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3706  hours   (154.4 days)
    Half-Life from Model Lake : 4.056E+004  hours   (1690 days)

 Removal In Wastewater Treatment:
    Total removal:               8.78  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0235          0.771        1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.731           1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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