ChemSpider 2D Image | Bicyclomahanimbine | C23H25NO

Bicyclomahanimbine

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID4474705

More details:

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

2a,4,11,11-Tetramethyl-1,2,2a,10,10c,11,11a,11b-octahydro-3-oxa-10-azacyclobuta[3,4]indeno[5,6-a]fluoren [German] [ACD/IUPAC Name]
2a,4,11,11-Tetramethyl-1,2,2a,10,10c,11,11a,11b-octahydro-3-oxa-10-azacyclobuta[3,4]indeno[5,6-a]fluorene [ACD/IUPAC Name]
2a,4,11,11-Tétraméthyl-1,2,2a,10,10c,11,11a,11b-octahydro-3-oxa-10-azacyclobuta[3,4]indéno[5,6-a]fluorène [French] [ACD/IUPAC Name]
31077-94-8 [RN]
3-Oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 1,2,2a,10,10c,11,11a,11b-octahydro-2a,4,11,11-tetramethyl- [ACD/Index Name]
Bicyclomahanimbine
1,2,2a,10,10c,11,11a,11b-Octahydro-2a,4,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9CI
13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5(10),6,8,12-hexaene

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: 1.2±0.1 g/cm3
Boiling Point: 484.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 172.7±13.1 °C
Index of Refraction: 1.672
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 53839.32
ACD/KOC (pH 5.5): 84742.83
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 53839.32
ACD/KOC (pH 7.4): 84742.83
Polar Surface Area: 25 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 276.3±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  0.0003817
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2294
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6997  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0372
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2623
 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):  8E-005 Pa (6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  5.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1640 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.463E+005
      Log Koc:  5.539 

 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 = 4.435 (BCF = 2.724e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.89E+004  hours   (2037 days)
    Half-Life from Model Lake : 5.336E+005  hours   (2.223E+004 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       0.00665         1.81         1000       
   Water     0.773           4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  57.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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