ChemSpider 2D Image | N-(1,3-Dihydroxy-1-phenyl-2-propanyl)-2-hydroxydodecanamide | C21H35NO4

N-(1,3-Dihydroxy-1-phenyl-2-propanyl)-2-hydroxydodecanamide

  • Molecular FormulaC21H35NO4
  • Average mass365.507 Da
  • Monoisotopic mass365.256622 Da
  • ChemSpider ID168199

More details:

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

Dodecanamide, 2-hydroxy-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]- [ACD/Index Name]
N-(1,3-Dihydroxy-1-phenyl-2-propanyl)-2-hydroxydodecanamid [German] [ACD/IUPAC Name]
N-(1,3-Dihydroxy-1-phenyl-2-propanyl)-2-hydroxydodecanamide [ACD/IUPAC Name]
N-(1,3-Dihydroxy-1-phényl-2-propanyl)-2-hydroxydodécanamide [French] [ACD/IUPAC Name]
2-(2'-Hydroxydodecanoyl)amino-1-phenyl-1,3-propanediol
41613-09-6 [RN]
Dodecanamide, 2-hydroxy-N-(2-hydroxy-1-(hydroxymethyl)-2-phenylethyl)-
HDAPP
N-(1,3-DIHYDROXY-1-PHENYLPROPAN-2-YL)-2-HYDROXYDODECANAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.5±31.5 °C
Index of Refraction: 1.531
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1481.97
ACD/KOC (pH 5.5): 6475.68
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1481.97
ACD/KOC (pH 7.4): 6475.65
Polar Surface Area: 90 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 336.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-015  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  6.228
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1029.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.954E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4964
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1375  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1881  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6593
   Biowin6 (MITI Non-Linear Model):   0.7005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0285
 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):  2.89E-011 Pa (2.17E-013 mm Hg)
  Log Koa (Koawin est  ): 12.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9037 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.256 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    :  2222
      Log Koc:  3.347 

 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 = 1.268 (BCF = 18.54)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.027E+007  hours   (3.761E+006 days)
    Half-Life from Model Lake : 9.848E+008  hours   (4.103E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.335           4.51         1000       
   Water     22.7            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.825           3.24e+003    0          
     Persistence Time: 513 hr

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