ChemSpider 2D Image | N,N-Dibutyl-N'-{[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxodecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-3-yl]methyl}-1,3-propanediaminium | C26H48N2O3

N,N-Dibutyl-N'-{[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxodecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-3-yl]methyl}-1,3-propanediaminium

  • Molecular FormulaC26H48N2O3
  • Average mass436.670 Da
  • Monoisotopic mass436.365387 Da
  • ChemSpider ID10050015

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1,3-Propanediaminium, N1,N1-dibutyl-N3-[[(3S,3aR,4aR,5R,8aR,9aR)-decahydro-8a-methyl-2-oxospiro[naphtho[2,3-b]furan-5(2H),2'-oxiran]-3-yl]methyl]- [ACD/Index Name]
N,N-Dibutyl-N'-{[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxodecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-3-yl]methyl}-1,3-propanediaminium [ACD/IUPAC Name]

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

ZINC04073380 [DBID]

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

Density:
Boiling Point: 564.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  6.098
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-013  atm-m3/mole
   Group Method:   1.14E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1650
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9919
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7015 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.575E+005
      Log Koc:  5.411 

 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 = 1.449 (BCF = 28.12)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+009  hours   (8.505E+007 days)
    Half-Life from Model Lake : 2.227E+010  hours   (9.278E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000421        1.19         1000       
   Water     10.9            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.16            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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