ChemSpider 2D Image | (2R)-N-[(2R)-2-Ethylhexyl]-2-phenoxypropanamide | C17H27NO2

(2R)-N-[(2R)-2-Ethylhexyl]-2-phenoxypropanamide

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID1710122

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-N-[(2R)-2-Ethylhexyl]-2-phenoxypropanamid [German] [ACD/IUPAC Name]
(2R)-N-[(2R)-2-Ethylhexyl]-2-phenoxypropanamide [ACD/IUPAC Name]
(2R)-N-[(2R)-2-Éthylhexyl]-2-phénoxypropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(2R)-2-ethylhexyl]-2-phenoxy-, (2R)- [ACD/Index Name]

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

ZINC02989079 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.0±24.0 °C
Index of Refraction: 1.492
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 577.31
ACD/KOC (pH 5.5): 3297.75
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 577.31
ACD/KOC (pH 7.4): 3297.75
Polar Surface Area: 38 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 285.2±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-007  (Modified Grain method)
    Subcooled liquid VP: 5.18E-006 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):  1.283
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.141E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -6.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1941
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7942  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0040  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.3391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5709
 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):  0.000691 Pa (5.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.0535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1885 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.534E+004
      Log Koc:  4.186 

 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 = 3.007 (BCF = 1016)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+005  hours   (5597 days)
    Half-Life from Model Lake : 1.465E+006  hours   (6.106E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.101           5.11         1000       
   Water     15.2            360          1000       
   Soil      73.2            720          1000       
   Sediment  11.5            3.24e+003    0          
     Persistence Time: 756 hr

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