ChemSpider 2D Image | [(cyclobutylcarbonyl)amino]acetic acid | C7H11NO3

[(cyclobutylcarbonyl)amino]acetic acid

  • Molecular FormulaC7H11NO3
  • Average mass157.167 Da
  • Monoisotopic mass157.073898 Da
  • ChemSpider ID8346763

More details:






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

[(cyclobutylcarbonyl)amino]acetic acid
N-(Cyclobutylcarbonyl)glycin [German] [ACD/IUPAC Name]
N-(Cyclobutylcarbonyl)glycine [French] [ACD/IUPAC Name]
(CYCLOBUTYLFORMAMIDO)ACETIC ACID
[604790-72-9]
2-(cyclobutanecarbonylamino)acetic acid
2-(cyclobutanecarboxamido)acetic acid
2-(cyclobutylformamido)acetic acid
2-[(Cyclobutylcarbonyl)amino]acetic acid
2-[(cyclobutylcarbonyl)amino]aceticacid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 429.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 213.4±22.9 °C
Index of Refraction: 1.525
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 122.2±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  4.188e+004
       log Kow used: 0.26 (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 :   3.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -9.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9556
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1622  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6734
   Biowin6 (MITI Non-Linear Model):   0.7347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1604
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 10.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4131 E-12 cm3/molecule-sec
      Half-Life =     0.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+008  hours   (8.134E+006 days)
    Half-Life from Model Lake :  2.13E+009  hours   (8.873E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       8.84e-005       20.7         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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