ChemSpider 2D Image | N-[(2R,4R)-1,4-Dihydroxy-4-phenyl-2-butanyl]tridecanamide | C23H39NO3

N-[(2R,4R)-1,4-Dihydroxy-4-phenyl-2-butanyl]tridecanamide

  • Molecular FormulaC23H39NO3
  • Average mass377.561 Da
  • Monoisotopic mass377.292999 Da
  • ChemSpider ID8220726

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
N-[(2R,4R)-1,4-Dihydroxy-4-phenyl-2-butanyl]tridecanamid [German] [ACD/IUPAC Name]
N-[(2R,4R)-1,4-Dihydroxy-4-phenyl-2-butanyl]tridecanamide [ACD/IUPAC Name]
N-[(2R,4R)-1,4-Dihydroxy-4-phényl-2-butanyl]tridécanamide [French] [ACD/IUPAC Name]
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]tridecanamide
Tridecanamide, N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]- [ACD/Index Name]
H13
Tridecanoic acid (3-hydroxy-1-hydroxymethyl-3-phenyl-propyl)-amide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.5±30.1 °C
Index of Refraction: 1.514
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10469.42
ACD/KOC (pH 5.5): 26245.22
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10469.42
ACD/KOC (pH 7.4): 26245.22
Polar Surface Area: 70 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 371.9±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.61E-012 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):  0.1476
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3319
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9509  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0413  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6613
   Biowin6 (MITI Non-Linear Model):   0.7081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  2.15E-010 Pa (1.61E-012 mm Hg)
  Log Koa (Koawin est  ): 16.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+004 
       Octanol/air (Koa) model:  7.11E+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 =  54.1877 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.369 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    :  4479
      Log Koc:  3.651 

 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 = 1.667 (BCF = 46.44)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.126E+009  hours   (3.386E+008 days)
    Half-Life from Model Lake : 8.865E+010  hours   (3.694E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.227           4.74         1000       
   Water     14.3            360          1000       
   Soil      59.4            720          1000       
   Sediment  26.1            3.24e+003    0          
     Persistence Time: 711 hr

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