ChemSpider 2D Image | 3,5-Dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol | C23H25NO2

3,5-Dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol

  • Molecular FormulaC23H25NO2
  • Average mass347.450 Da
  • Monoisotopic mass347.188538 Da
  • ChemSpider ID332794

More details:

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

3,5-Dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol [German] [ACD/IUPAC Name]
3,5-Dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol [ACD/IUPAC Name]
3,5-Diméthyl-3-(4-méthyl-3-pentén-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol [French] [ACD/IUPAC Name]
Pyrano[3,2-a]carbazol-9-ol, 3,11-dihydro-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
(R)-Mahanine
28360-49-8 [RN]
290365-17-2 [RN]
3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-9-ol
3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol
3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_018849 [DBID]
NSC654285 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 285.3±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53359.46
ACD/KOC (pH 5.5): 84201.38
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53338.26
ACD/KOC (pH 7.4): 84167.91
Polar Surface Area: 45 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 297.3±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.27E-009 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):  0.001201
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7006
   Biowin2 (Non-Linear Model)     :   0.5214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1426  (months      )
   Biowin4 (Primary Survey Model) :   3.2413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1985
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4002
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  9.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.4937 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.035 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.571E+006
      Log Koc:  6.553 

 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 = 4.457 (BCF = 2.865e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.249E+008  hours   (3.854E+007 days)
    Half-Life from Model Lake : 1.009E+010  hours   (4.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00148         0.333        1000       
   Water     1.34            1.44e+003    1000       
   Soil      37.3            2.88e+003    1000       
   Sediment  61.4            1.3e+004     0          
     Persistence Time: 5.39e+003 hr

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