ChemSpider 2D Image | cis-2,8-Dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole | C13H18N2

cis-2,8-Dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

  • Molecular FormulaC13H18N2
  • Average mass202.295 Da
  • Monoisotopic mass202.147003 Da
  • ChemSpider ID97188

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,9bS)-2,3,4,4a,5,9b-hexahydro-2,8-dimethyl-1H-Pyrido[4,3-b]indole
(4aR,9bS)-2,8-Dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol [German] [ACD/IUPAC Name]
(4aR,9bS)-2,8-Dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole [ACD/IUPAC Name]
(4aR,9bS)-2,8-Diméthyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole [French] [ACD/IUPAC Name]
1H-Pyrido(4,3-b)indole, 2,3,4,4a,5,9b-hexahydro-2,8-dimethyl-, (4aR,9bS)-
1H-Pyrido[4,3-b]indole, 2,3,4,4a,5,9b-hexahydro-2,8-dimethyl-, (4aR,9bS)- [ACD/Index Name]
251646-41-0 [RN]
5H-Pyrido[4,3-b]indol-5-yl, 1,2,3,4,4a,9b-hexahydro-2,8-dimethyl-, (4aR,9bS)-
75494-88-1 [RN]
85202-17-1 [RN]
More...

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

F9NJ6MT0AP [DBID]
DH 1011 [DBID]
DH-1011 [DBID]
DP-1031 [DBID]
UNII:F9NJ6MT0AP [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: 305.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 128.8±18.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.76
    Polar Surface Area: 15 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 193.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    Subcooled liquid VP: 0.000932 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):  5821
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2984.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.493E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -7.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3216
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.0224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0038
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6562
 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):  0.124 Pa (0.000932 mm Hg)
  Log Koa (Koawin est  ): 9.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-005 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000871 
       Mackay model           :  0.00193 
       Octanol/air (Koa) model:  0.0791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.4570 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1577
      Log Koc:  3.198 

 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 = 0.988 (BCF = 9.729)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.627E+005  hours   (4.011E+004 days)
    Half-Life from Model Lake :  1.05E+007  hours   (4.376E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00518         1.49         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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