ChemSpider 2D Image | N-(4-Hydroxy-3-methoxybenzyl)-8-[(2R,3S)-3-octyl-2-oxiranyl]octanamide | C26H43NO4

N-(4-Hydroxy-3-methoxybenzyl)-8-[(2R,3S)-3-octyl-2-oxiranyl]octanamide

  • Molecular FormulaC26H43NO4
  • Average mass433.624 Da
  • Monoisotopic mass433.319214 Da
  • ChemSpider ID2332754

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Oxiraneoctanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-octyl-, (2R,3S)- [ACD/Index Name]
N-(4-Hydroxy-3-methoxybenzyl)-8-[(2R,3S)-3-octyl-2-oxiranyl]octanamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methoxybenzyl)-8-[(2R,3S)-3-octyl-2-oxiranyl]octanamide [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthoxybenzyl)-8-[(2R,3S)-3-octyl-2-oxiranyl]octanamide [French] [ACD/IUPAC Name]
150988-85-5 [RN]
2-Oxiraneoctanamide,N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-octyl-, (2R,3S)-rel-
N-((4-Hydroxy-3-methoxyphenyl)methyl)-3-octyloxiraneoctanamide cis-(±)-
N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-[(2R,3S)-3-OCTYLOXIRAN-2-YL]OCTANAMIDE
Oxiraneoctanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-3-octyl-, cis-(±)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 609.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 322.4±28.7 °C
Index of Refraction: 1.509
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46735.33
ACD/KOC (pH 5.5): 76578.63
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 46531.65
ACD/KOC (pH 7.4): 76244.89
Polar Surface Area: 71 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 423.1±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.0036
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033687 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7600
   Biowin2 (Non-Linear Model)     :   0.7528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.2019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0580
 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):  3.91E-009 Pa (2.93E-011 mm Hg)
  Log Koa (Koawin est  ): 19.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  768 
       Octanol/air (Koa) model:  2.15E+007 
   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 =  70.0026 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.727E+005
      Log Koc:  5.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.271E-001  L/mol-sec
  Ka Half-Life at pH 7:     187.803  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.957 (BCF = 906.5)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.709E+011  hours   (3.629E+010 days)
    Half-Life from Model Lake :   9.5E+012  hours   (3.958E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.000246        3.67         1000       
   Water     1.98            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 3.9e+003 hr

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