ChemSpider 2D Image | [(3R,3aR,8aR,9aR)-5,8a-Dimethyl-2-oxo-2,3,3a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-3-yl]-N-(4-methoxybenzyl)methanaminium | C23H30NO3

[(3R,3aR,8aR,9aR)-5,8a-Dimethyl-2-oxo-2,3,3a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-3-yl]-N-(4-methoxybenzyl)methanaminium

  • Molecular FormulaC23H30NO3
  • Average mass368.489 Da
  • Monoisotopic mass368.222015 Da
  • ChemSpider ID1397028

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3R,3aR,8aR,9aR)-5,8a-Dimethyl-2-oxo-2,3,3a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-3-yl]-N-(4-methoxybenzyl)methanaminium [ACD/IUPAC Name]
[(3R,3aR,8aR,9aR)-5,8a-Dimethyl-2-oxo-2,3,3a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-3-yl]-N-(4-methoxybenzyl)methanaminium [German] [ACD/IUPAC Name]
[(3R,3aR,8aR,9aR)-5,8a-Diméthyl-2-oxo-2,3,3a,7,8,8a,9,9a-octahydronaphto[2,3-b]furan-3-yl]-N-(4-méthoxybenzyl)méthanaminium [French] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-3-methanaminium, 2,3,3a,7,8,8a,9,9a-octahydro-N-[(4-methoxyphenyl)methyl]-5,8a-dimethyl-2-oxo-, (3R,3aR,8aR,9aR)- [ACD/Index Name]

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

ZINC02119239 [DBID]

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

Density:
Boiling Point: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.2±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 7.27
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 45.96
ACD/KOC (pH 7.4): 210.25
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-010  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  19.74
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8486
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3954
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0385
 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):  7.28E-006 Pa (5.46E-008 mm Hg)
  Log Koa (Koawin est  ): 11.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.1429 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.312 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.159E+005
      Log Koc:  5.334 

 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 = 2.364 (BCF = 231.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.629E+006  hours   (1.095E+005 days)
    Half-Life from Model Lake : 2.867E+007  hours   (1.195E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0043          0.105        1000       
   Water     16.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement