ChemSpider 2D Image | 19-Isopropenyl-13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.0~2,14~.0~3,11~.0~5,10~]icosa-2,5,7,9,11,13-hexaene | C23H25NO

19-Isopropenyl-13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2,5,7,9,11,13-hexaene

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID332787

More details:

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

1,5-Methanooxocino[3,2-a]carbazole, 1,2,3,4,5,13-hexahydro-5,7-dimethyl-2-(1-methylethenyl)- [ACD/Index Name]
19-Isopropenyl-13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2,5,7,9,11,13-hexaen [German] [ACD/IUPAC Name]
19-Isopropenyl-13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2,5,7,9,11,13-hexaene [ACD/IUPAC Name]
19-Isopropényl-13,16-diméthyl-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2,5,7,9,11,13-hexaène [French] [ACD/IUPAC Name]
1,2,3,4,5,13-Hexahydro-5,7-dimethyl-2-(1-methylethenyl)-1,5-methanooxocino[3,2-a]carbazole, 9CI
13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2,5,7,9,11,13-hexaene
Currayanine
Curryanine
Cyclomahanimbine
Murrayazolidine

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

NCI60_018842 [DBID]
NSC654278 [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: 492.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 175.0±19.0 °C
Index of Refraction: 1.658
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88843.19
ACD/KOC (pH 5.5): 121284.30
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88843.19
ACD/KOC (pH 7.4): 121284.30
Polar Surface Area: 25 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 284.7±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-007 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):  0.0002492
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059327 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -5.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4133
   Biowin2 (Non-Linear Model)     :   0.1272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9118  (months      )
   Biowin4 (Primary Survey Model) :   3.0478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0112
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1550
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  4.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9030 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.684E+005
      Log Koc:  5.566 

 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 = 4.138 (BCF = 1.375e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.451E+004  hours   (1021 days)
    Half-Life from Model Lake : 2.675E+005  hours   (1.115E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0113          1.2          1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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