ChemSpider 2D Image | N-[2-(Heptyloxy)-3-hydroxypropyl]decanamide | C20H41NO3

N-[2-(Heptyloxy)-3-hydroxypropyl]decanamide

  • Molecular FormulaC20H41NO3
  • Average mass343.544 Da
  • Monoisotopic mass343.308655 Da
  • ChemSpider ID9253578

More details:

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

Decanamide, N-[2-(heptyloxy)-3-hydroxypropyl]- [ACD/Index Name]
N-[2-(Heptyloxy)-3-hydroxypropyl]decanamid [German] [ACD/IUPAC Name]
N-[2-(Heptyloxy)-3-hydroxypropyl]decanamide [ACD/IUPAC Name]
N-[2-(Heptyloxy)-3-hydroxypropyl]décanamide [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 504.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 259.2±27.3 °C
Index of Refraction: 1.463
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47988.23
ACD/KOC (pH 5.5): 78043.77
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47988.28
ACD/KOC (pH 7.4): 78043.86
Polar Surface Area: 59 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 368.9±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 8.04E-010 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):  0.4814
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8224
   Biowin2 (Non-Linear Model)     :   0.9000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1337  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2154  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7201
   Biowin6 (MITI Non-Linear Model):   0.7688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4009
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E-007 Pa (8.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5820 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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 = 2.040 (BCF = 109.7)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+009  hours   (4.623E+007 days)
    Half-Life from Model Lake :  1.21E+010  hours   (5.044E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0204          4.1          1000       
   Water     13.8            360          1000       
   Soil      74.5            720          1000       
   Sediment  11.7            3.24e+003    0          
     Persistence Time: 844 hr

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