ChemSpider 2D Image | N-Dodecylaspartic acid | C16H31NO4

N-Dodecylaspartic acid

  • Molecular FormulaC16H31NO4
  • Average mass301.422 Da
  • Monoisotopic mass301.225311 Da
  • ChemSpider ID13667260

More details:

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

31262-66-5 [RN]
Acide N-dodécylaspartique [French] [ACD/IUPAC Name]
Aspartic acid, N-dodecyl- [ACD/Index Name]
DL-lauryl aspartic acid
LAURYL ASPARTIC ACID, DL-
LAURYL ASPARTIC ACID, L-
N-Dodecylasparaginsäure [German] [ACD/IUPAC Name]
N-Dodecylaspartic acid [ACD/IUPAC Name]
45259-30-1 [RN]

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

C7B0186P97 [DBID]
UNII:C7B0186P97 [DBID]
86V08SSB2E [DBID]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 416.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±0.0 kJ/mol
Flash Point: 205.9±0.0 °C
Index of Refraction: 1.481
Molar Refractivity: 82.9±0.0 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 6.58
Polar Surface Area: 87 Å2
Polarizability: 32.8±0.0 10-24cm3
Surface Tension: 41.2±0.0 dyne/cm
Molar Volume: 291.1±0.0 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-011  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  4.909
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0117
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5850  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4963  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7537
   Biowin6 (MITI Non-Linear Model):   0.7072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1356
 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):  1.32E-005 Pa (9.89E-008 mm Hg)
  Log Koa (Koawin est  ): 12.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2629 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9564
      Log Koc:  3.981 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+009  hours   (7.701E+007 days)
    Half-Life from Model Lake : 2.016E+010  hours   (8.401E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000389        2.42         1000       
   Water     26.6            208          1000       
   Soil      73.3            416          1000       
   Sediment  0.0605          1.87e+003    0          
     Persistence Time: 421 hr

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