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ChemSpider 2D Image | 2-Methyl-2-propanyl 3-hydroxy-1-azetidinecarboxylate | C8H15NO3

2-Methyl-2-propanyl 3-hydroxy-1-azetidinecarboxylate

  • Molecular FormulaC8H15NO3
  • Average mass173.210 Da
  • Monoisotopic mass173.105194 Da
  • ChemSpider ID2037561

More details:






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

2-Methyl-2-propanyl-3-hydroxy-1-azetidincarboxylat [German] [ACD/IUPAC Name]
3-Hydroxy-1-azétidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
[141699-55-0]
1-(tert-Butoxycarbonyl)-3-hydroxyazetidine
141699-55-0 [RN]
141699-55-0?????????????
154748-63-7 [RN]
'154748-63-7
1-Azetidinecarboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
1-Boc-3- hydroxyazetidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04115305 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 253.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 107.2±25.4 °C
Index of Refraction: 1.511
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 44.96
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 44.96
Polar Surface Area: 50 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 146.2±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00238  (Modified Grain method)
    Subcooled liquid VP: 0.00427 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):  1.944e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7423e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7194
   Biowin2 (Non-Linear Model)     :   0.7217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4352
   Biowin6 (MITI Non-Linear Model):   0.4376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1953
 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):  0.569 Pa (0.00427 mm Hg)
  Log Koa (Koawin est  ): 9.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-006 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00019 
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0432 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000306 (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 :  9.793E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.243E+009  years  
  Kb Half-Life at pH 7: 2.243E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.069E+007  hours   (3.362E+006 days)
    Half-Life from Model Lake : 8.802E+008  hours   (3.668E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00013         23.2         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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