ChemSpider 2D Image | Mahanimbicine | C23H25NO

Mahanimbicine

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID3287635

More details:

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

26871-46-5 [RN]
28305-77-3 [RN]
3,8-Dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazol [German] [ACD/IUPAC Name]
3,8-Dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazole [ACD/IUPAC Name]
3,8-Diméthyl-3-(4-méthyl-3-pentén-1-yl)-3,11-dihydropyrano[3,2-a]carbazole [French] [ACD/IUPAC Name]
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole
Mahanimbicine
Pyrano[3,2-a]carbazole, 3,11-dihydro-3,8-dimethyl-3-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
(-)-3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazole
(+)-Mahanimbicine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.7±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 180.5±17.3 °C
Index of Refraction: 1.635
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 151712.61
ACD/KOC (pH 5.5): 177890.23
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 151712.61
ACD/KOC (pH 7.4): 177890.23
Polar Surface Area: 25 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 298.9±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.08E-008 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):  0.0001532
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.131E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5924
   Biowin2 (Non-Linear Model)     :   0.3553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1216  (months      )
   Biowin4 (Primary Survey Model) :   3.2247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5764
 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):  1.08E-005 Pa (8.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.3537 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.044 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.16E+006
      Log Koc:  6.334 

 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 = 3.799 (BCF = 6298)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.35E+004  hours   (3896 days)
    Half-Life from Model Lake :  1.02E+006  hours   (4.251E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00334         0.333        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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