ChemSpider 2D Image | N-Tridecylglycine | C15H31NO2

N-Tridecylglycine

  • Molecular FormulaC15H31NO2
  • Average mass257.412 Da
  • Monoisotopic mass257.235474 Da
  • ChemSpider ID95943

More details:

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

68109-71-7 [RN]
Glycine, N-tridecyl- [ACD/Index Name]
N-Tridecylglycin [German] [ACD/IUPAC Name]
N-Tridecylglycine [ACD/IUPAC Name]
N-Tridécylglycine [French] [ACD/IUPAC Name]
(TRIDECYLAMINO)ACETIC ACID
6279-58-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 371.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.9±6.0 kJ/mol
Flash Point: 178.5±23.2 °C
Index of Refraction: 1.461
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 22.55
ACD/KOC (pH 5.5): 63.06
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 22.49
ACD/KOC (pH 7.4): 62.90
Polar Surface Area: 49 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 279.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-012  (Modified Grain method)
    Subcooled liquid VP: 9.91E-009 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):  0.5526
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.923E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -5.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9599
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3177  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8036
   Biowin6 (MITI Non-Linear Model):   0.8245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1407
 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-006 Pa (9.91E-009 mm Hg)
  Log Koa (Koawin est  ): 8.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  7.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.00575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1653 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1937
      Log Koc:  3.287 

 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: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+004  hours   (529 days)
    Half-Life from Model Lake : 1.386E+005  hours   (5776 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.377           2.67         1000       
   Water     26.8            208          1000       
   Soil      72.6            416          1000       
   Sediment  0.312           1.87e+003    0          
     Persistence Time: 295 hr

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