ChemSpider 2D Image | (4aR,9aS)-2,3,4,4a,9,9a-Hexahydro-1H-carbazole | C12H15N

(4aR,9aS)-2,3,4,4a,9,9a-Hexahydro-1H-carbazole

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID5604983

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,9aS)-2,3,4,4a,9,9a-Hexahydro-1H-carbazol [German] [ACD/IUPAC Name]
(4aR,9aS)-2,3,4,4a,9,9a-Hexahydro-1H-carbazole [ACD/IUPAC Name]
(4aR,9aS)-2,3,4,4a,9,9a-Hexahydro-1H-carbazole [French] [ACD/IUPAC Name]
1H-Carbazole, 2,3,4,4a,9,9a-hexahydro-, (4aR,9aS)- [ACD/Index Name]

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

ZINC04532306 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 127.4±14.4 °C
Index of Refraction: 1.558
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 20.87
ACD/KOC (pH 5.5): 163.28
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 172.60
ACD/KOC (pH 7.4): 1350.63
Polar Surface Area: 12 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 166.5±3.0 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00165  (Modified Grain method)
    Subcooled liquid VP: 0.0051 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):  71.08
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.292E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -3.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4860
   Biowin2 (Non-Linear Model)     :   0.3140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1535
   Biowin6 (MITI Non-Linear Model):   0.1050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3454
 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):  0.68 Pa (0.0051 mm Hg)
  Log Koa (Koawin est  ): 7.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E-006 
       Octanol/air (Koa) model:  5.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  0.000453 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3333 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1418
      Log Koc:  3.152 

 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 = 1.934 (BCF = 85.95)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      277.6  hours   (11.57 days)
    Half-Life from Model Lake :       3138  hours   (130.8 days)

 Removal In Wastewater Treatment:
    Total removal:              11.47  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.16  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            3.36         1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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