ChemSpider 2D Image | N,N-Diallyl-2-[(1S,2R,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyldecahydro-1-naphthalenyl]acetamide | C21H35NO4

N,N-Diallyl-2-[(1S,2R,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyldecahydro-1-naphthalenyl]acetamide

  • Molecular FormulaC21H35NO4
  • Average mass365.507 Da
  • Monoisotopic mass365.256622 Da
  • ChemSpider ID10059363

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-Naphthaleneacetamide, decahydro-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-N,N-di-2-propen-1-yl-, (1S,2R,4aR,5R,6R,8aR)- [ACD/Index Name]
N,N-Diallyl-2-[(1S,2R,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxyméthyl)-5,8a-diméthyldécahydro-1-naphtalényl]acétamide [French] [ACD/IUPAC Name]
N,N-Diallyl-2-[(1S,2R,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyldecahydro-1-naphthalenyl]acetamide [ACD/IUPAC Name]
N,N-Diallyl-2-[(1S,2R,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyldecahydro-1-naphthalinyl]acetamid [German] [ACD/IUPAC Name]

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

ZINC04236979 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 270.8±30.1 °C
Index of Refraction: 1.527
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.59
ACD/KOC (pH 5.5): 281.93
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.59
ACD/KOC (pH 7.4): 281.93
Polar Surface Area: 81 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 335.3±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-011 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):  68.89
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1852.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.447E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -11.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8920
   Biowin2 (Non-Linear Model)     :   0.6027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7343
   Biowin6 (MITI Non-Linear Model):   0.2741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8205
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 14.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  25.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1499 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 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 = 0.977 (BCF = 9.48)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.18E+010  hours   (1.325E+009 days)
    Half-Life from Model Lake : 3.469E+011  hours   (1.445E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0227          1.78         1000       
   Water     21.7            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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