ChemSpider 2D Image | esermethole | C14H20N2O

esermethole

  • Molecular FormulaC14H20N2O
  • Average mass232.321 Da
  • Monoisotopic mass232.157562 Da
  • ChemSpider ID296477

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,8aR)-5-Methoxy-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol [German] [ACD/IUPAC Name]
(3aS,8aR)-5-Methoxy-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole [ACD/IUPAC Name]
(3aS,8aR)-5-Méthoxy-1,3a,8-triméthyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole [French] [ACD/IUPAC Name]
esermethole
Pyrrolo[2,3-b]indole, 1,2,3,3a,8,8a-hexahydro-5-methoxy-1,3a,8-trimethyl-, (3aS,8aR)- [ACD/Index Name]
(3AS,8AR)-5-METHOXY-1,3A,8-TRIMETHYL-1H,2H,3H,3AH,8H,8AH-PYRROLO[2,3-B]INDOLE
(3AS,8AR)-5-METHOXY-1,3A,8-TRIMETHYL-2H,3H,8AH-PYRROLO[2,3-B]INDOLE
65166-97-4 [RN]

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

NSC340070 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 348.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 103.8±25.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 68.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 23.85
    Polar Surface Area: 16 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 213.6±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  1.417e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7872e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -4.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3049
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9554  (months      )
   Biowin4 (Primary Survey Model) :   2.7734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0075
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6445
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 5.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  3.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  2.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 453.9454 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.965 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490.7
      Log Koc:  2.691 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2238  hours   (93.26 days)
    Half-Life from Model Lake : 2.454E+004  hours   (1023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0418          0.52         1000       
   Water     56.3            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 667 hr

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