ChemSpider 2D Image | (4aS,9aS)-2,4a,9-Trimethyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-ol | C13H18N2O2

(4aS,9aS)-2,4a,9-Trimethyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-ol

  • Molecular FormulaC13H18N2O2
  • Average mass234.294 Da
  • Monoisotopic mass234.136826 Da
  • ChemSpider ID2340346

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,9aS)-2,4a,9-Trimethyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-ol [ACD/IUPAC Name]
(4aS,9aS)-2,4a,9-Trimethyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-ol [German] [ACD/IUPAC Name]
(4aS,9aS)-2,4a,9-Triméthyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-ol [French] [ACD/IUPAC Name]
(4aS-cis)-2,3,4,4a,9,9a-Hexahydro-2,4a,9-trimethyl-1,2-oxazino(6,5-b)indol-6-ol
1,2-Oxazino(6,5-b)indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, (4aS-cis)-
1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, (4aS,9aS)- [ACD/Index Name]
(4AS,9AS)-2,4A,9-TRIMETHYL-2H,3H,4H,4AH,9H,9AH-[1,2]OXAZINO[6,5-B]INDOL-6-OL
(4AS,9AS)-2,4A,9-TRIMETHYL-3H,4H,9AH-[1,2]OXAZINO[6,5-B]INDOL-6-OL
123871-10-3 [RN]
Geneseroline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 188.4±30.7 °C
Index of Refraction: 1.583
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.54
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.18
ACD/KOC (pH 7.4): 94.36
Polar Surface Area: 36 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 196.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-006  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  456.8
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7209.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3626
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1399
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2179
 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):  0.007 Pa (5.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.0794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5279 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4115
      Log Koc:  3.614 

 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 = 0.923 (BCF = 8.38)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.201E+007  hours   (3.834E+006 days)
    Half-Life from Model Lake : 1.004E+009  hours   (4.182E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       9.15e-005       1.26         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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