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ChemSpider 2D Image | 1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azetidinecarboxylic acid | C9H15NO4

1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azetidinecarboxylic acid

  • Molecular FormulaC9H15NO4
  • Average mass201.220 Da
  • Monoisotopic mass201.100113 Da
  • ChemSpider ID2036748

More details:






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

1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azetidincarbonsäure [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azetidinecarboxylic acid [ACD/IUPAC Name]
Acide 1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-azétidinecarboxylique [French] [ACD/IUPAC Name]
[142253-55-2]
1-(t-Butoxycarbonyl)azetidine-3-carboxylic acid
1-(tert-butoxycarbonyl)-3-azetanecarboxylic acid
1-(tert-butoxycarbonyl)-3-azetidinecarboxylic acid
1-(tert-butoxycarbonyl)azetidine-3-carboxylic acid
1-(tert-Butoxycarbonyl)azetidine-3-carboxylic acid, 1-(tert-Butoxycarbonyl)azetane-3-carboxylic acid
1,3-Azetidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01860897 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 321.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 147.9±25.9 °C
Index of Refraction: 1.510
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 161.5±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000285  (Modified Grain method)
    Subcooled liquid VP: 0.00155 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):  8525
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76870 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.851E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6200
   Biowin2 (Non-Linear Model)     :   0.5201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9832  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3719
   Biowin6 (MITI Non-Linear Model):   0.2831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2493
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 11.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  0.0604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1632 E-12 cm3/molecule-sec
      Half-Life =     1.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000842 (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]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.281E+008  hours   (1.784E+007 days)
    Half-Life from Model Lake :  4.67E+009  hours   (1.946E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.2e-005        28           1000       
   Water     31.7            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 631 hr




                    

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