ChemSpider 2D Image | N-[1,4-Dihydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)-2-butanyl]acetamide | C21H35NO4

N-[1,4-Dihydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)-2-butanyl]acetamide

  • Molecular FormulaC21H35NO4
  • Average mass365.507 Da
  • Monoisotopic mass365.256622 Da
  • ChemSpider ID9478033

More details:

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

Acetamide, N-[3-hydroxy-1,1-bis(hydroxymethyl)-3-(4-octylphenyl)propyl]- [ACD/Index Name]
N-[1,4-Dihydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)-2-butanyl]acetamid [German] [ACD/IUPAC Name]
N-[1,4-Dihydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)-2-butanyl]acetamide [ACD/IUPAC Name]
N-[1,4-Dihydroxy-2-(hydroxyméthyl)-4-(4-octylphényl)-2-butanyl]acétamide [French] [ACD/IUPAC Name]
162361-41-3 [RN]
N-(1,4-dihydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl)acetamide
N-[1,4-DIHYDROXY-2-(HYDROXYMETHYL)-4-(4-OCTYLPHENYL)BUTAN-2-YL]ACETAMIDE
N-[3-Hydroxy-1,1-bis(hydroxymethyl)-3-(4-octylphenyl)propyl]acetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.90
ACD/KOC (pH 5.5): 2228.47
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 333.90
ACD/KOC (pH 7.4): 2228.47
Polar Surface Area: 90 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 335.9±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-016  (Modified Grain method)
    Subcooled liquid VP: 1.35E-013 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):  5.196
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  926.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.443E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2390
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.6886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3811
 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):  1.8E-011 Pa (1.35E-013 mm Hg)
  Log Koa (Koawin est  ): 16.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+005 
       Octanol/air (Koa) model:  7.69E+003 
   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 =  39.1891 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1879
      Log Koc:  3.274 

 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 = 1.339 (BCF = 21.82)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.645E+011  hours   (1.935E+010 days)
    Half-Life from Model Lake : 5.067E+012  hours   (2.111E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.22            6.55         1000       
   Water     19.2            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.833           3.24e+003    0          
     Persistence Time: 631 hr

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