ChemSpider 2D Image | Ethyl (2R,3R)-2-amino-3-hydroxyoctadecanoate | C20H41NO3

Ethyl (2R,3R)-2-amino-3-hydroxyoctadecanoate

  • Molecular FormulaC20H41NO3
  • Average mass343.544 Da
  • Monoisotopic mass343.308655 Da
  • ChemSpider ID9863487

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-Amino-3-hydroxyoctadécanoate d'éthyle [French] [ACD/IUPAC Name]
(2R,3R)-ethyl ester2-amino-3-hydroxy-octadecanoic acid
67113-20-6 [RN]
Ethyl (2R,3R)-2-amino-3-hydroxyoctadecanoate [ACD/IUPAC Name]
Ethyl-(2R,3R)-2-amino-3-hydroxyoctadecanoat [German] [ACD/IUPAC Name]
Octadecanoic acid, 2-amino-3-hydroxy-, ethyl ester, (2R,3R)- [ACD/Index Name]
(2R,3R)-2-amino-3-hydroxyoctadecanoic acid ethyl ester
(2R,3R)-2-amino-3-hydroxy-stearic acid ethyl ester
2-AMINO-3-HYDROXY-OCTADECANOIC ACID, ETHYL ESTER, (2R,3R)-
ethyl (2R,3R)-2-amino-3-hydroxy-octadecanoate

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

B1U1RV2TRF [DBID]
UNII:B1U1RV2TRF [DBID]
UNII-B1U1RV2TRF [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 459.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.1±6.0 kJ/mol
Flash Point: 231.9±23.2 °C
Index of Refraction: 1.469
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 610.30
ACD/KOC (pH 5.5): 955.15
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 24915.17
ACD/KOC (pH 7.4): 38993.48
Polar Surface Area: 73 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 364.1±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-009  (Modified Grain method)
    Subcooled liquid VP: 5.82E-008 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):  1.055
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4891 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -7.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1792
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0629  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8689
   Biowin6 (MITI Non-Linear Model):   0.8865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8993
 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):  7.76E-006 Pa (5.82E-008 mm Hg)
  Log Koa (Koawin est  ): 12.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6394 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7154
      Log Koc:  3.855 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.642 (BCF = 438.6)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.658E+005  hours   (2.774E+004 days)
    Half-Life from Model Lake : 7.263E+006  hours   (3.026E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.127           4.3          1000       
   Water     9.63            360          1000       
   Soil      50.7            720          1000       
   Sediment  39.5            3.24e+003    0          
     Persistence Time: 926 hr

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