ChemSpider 2D Image | Pivaloyl glycine | C7H13NO3

Pivaloyl glycine

  • Molecular FormulaC7H13NO3
  • Average mass159.183 Da
  • Monoisotopic mass159.089539 Da
  • ChemSpider ID1938096

More details:

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

[(2,2-dimethylpropanoyl)amino]acetic acid
2-[(2,2-Dimethylpropanoyl)amino]acetic acid
23891-96-5 [RN]
Glycine, N-(2,2-dimethyl-1-oxopropyl)- [ACD/Index Name]
MFCD06385042 [MDL number]
N-(2,2,2-Trimethylacetyl)glycine
N-(2,2-Dimethyl-1-oxopropyl)glycin
N-(2,2-Dimethylpropanoyl)glycin [German] [ACD/IUPAC Name]
N-(2,2-Dimethylpropanoyl)glycine [ACD/IUPAC Name]
N-(2,2-Diméthylpropanoyl)glycine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1768401 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 362.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±6.0 kJ/mol
    Flash Point: 172.8±23.2 °C
    Index of Refraction: 1.460
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.18
    ACD/LogD (pH 5.5): -2.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 144.7±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000242 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):  3.54e+004
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   8.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -9.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7707
   Biowin2 (Non-Linear Model)     :   0.9137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9457  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6646
   Biowin6 (MITI Non-Linear Model):   0.6979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0920
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 9.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4832 E-12 cm3/molecule-sec
      Half-Life =     1.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.66E+007  hours   (3.608E+006 days)
    Half-Life from Model Lake : 9.447E+008  hours   (3.936E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000199        24.5         1000       
   Water     37.9            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

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