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ChemSpider 2D Image | 7-Methoxy-11a-methyl-9b,10,11,11a-tetrahydro-1H-naphtho[1,2-g]indole | C18H19NO

7-Methoxy-11a-methyl-9b,10,11,11a-tetrahydro-1H-naphtho[1,2-g]indole

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID134823

More details:

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

1H-Naphth[1,2-g]indole, 9b,10,11,11a-tetrahydro-7-methoxy-11a-methyl- [ACD/Index Name]
7-Methoxy-11a-methyl-9b,10,11,11a-tetrahydro-1H-naphtho[1,2-g]indol [German] [ACD/IUPAC Name]
7-Methoxy-11a-methyl-9b,10,11,11a-tetrahydro-1H-naphtho[1,2-g]indole [ACD/IUPAC Name]
7-Méthoxy-11a-méthyl-9b,10,11,11a-tétrahydro-1H-naphto[1,2-g]indole [French] [ACD/IUPAC Name]
1,10,11,11a-Tetrahydro-7-methoxy-11a-methyl-1H-naphth(1,2-g)indole
1H-Naphth(1,2-g)indole, 2,10,11,11a-tetrahydro-7-methoxy-11a-methyl-
1H-NAPHTH[1,2-G]INDOLE,2,10,11,11A-TETRAHYDRO-7-METHOXY-11A-METHYL-
28901-18-0 [RN]
Methoxyimine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 191.3±21.2 °C
Index of Refraction: 1.635
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 3.93
ACD/KOC (pH 5.5): 27.33
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 66.86
ACD/KOC (pH 7.4): 464.36
Polar Surface Area: 22 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 223.1±7.0 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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-006  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.6377
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -3.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6239
   Biowin2 (Non-Linear Model)     :   0.5849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2853
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3146
 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):  0.00787 Pa (5.9E-005 mm Hg)
  Log Koa (Koawin est  ): 8.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  6.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.00552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.9695 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.392E+005
      Log Koc:  5.144 

 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 = 3.342 (BCF = 2200)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.59  hours   (2.65 days)
    Half-Life from Model Lake :      830.3  hours   (34.6 days)

 Removal In Wastewater Treatment:
    Total removal:              84.22  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.41  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0106          0.33         1000       
   Water     9.19            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  35.7            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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