ChemSpider 2D Image | Capryloylglycine | C10H19NO3

Capryloylglycine

  • Molecular FormulaC10H19NO3
  • Average mass201.263 Da
  • Monoisotopic mass201.136490 Da
  • ChemSpider ID76040

More details:

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

Capryloylglycine
(Octanoylamino)acetic acid
(Octanoylamino)essigsäure [German]
14246-53-8 [RN]
2-(octanoylamino)acetic acid
238-122-3 [EINECS]
8TY5YO42NJ
Acide (octanoylamino)acétique
Capryloyl glycine
Glycine, N-(1-oxooctyl)- [ACD/Index Name]
More...

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

2209293 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 403.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.9±6.0 kJ/mol
Flash Point: 198.1±24.0 °C
Index of Refraction: 1.464
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 194.2±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.87E-005 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):  980.5
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35193 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -9.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0430
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3631  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4174  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7675
   Biowin6 (MITI Non-Linear Model):   0.8534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2396
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7893 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.21
      Log Koc:  1.480 

 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: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.174E+007  hours   (1.739E+006 days)
    Half-Life from Model Lake : 4.553E+008  hours   (1.897E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000653        13           1000       
   Water     23.3            208          1000       
   Soil      76.6            416          1000       
   Sediment  0.069           1.87e+003    0          
     Persistence Time: 437 hr

Click to predict properties on the Chemicalize site


Advertisement