ChemSpider 2D Image | (1-Boc-4-piperidinylidene)acetic acid | C12H19NO4

(1-Boc-4-piperidinylidene)acetic acid

  • Molecular FormulaC12H19NO4
  • Average mass241.284 Da
  • Monoisotopic mass241.131409 Da
  • ChemSpider ID8856908

More details:






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

(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-piperidinyliden)essigsäure [German] [ACD/IUPAC Name]
(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-piperidinylidene)acetic acid [ACD/IUPAC Name]
(1-Boc-4-piperidinylidene)acetic acid
[1-(tert-Butoxycarbonyl)piperidin-4-ylidene]acetic acid
1-(1,1-Dimethylethyl) 4-(carboxymethylene)-1-piperidinecarboxylate
193085-24-4 [RN]
1-Boc-Piperidin-4-ylidene-acetic acid
1-Piperidinecarboxylic acid, 4-(carboxymethylene)-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
2-{1-[(tert-Butoxy)carbonyl]piperidin-4-ylidene}acetic acid
4-Carboxymethylenepiperidine-1-carboxylic acid tert-butyl ester
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10217]
    • Safety:

      20/21/22 Novochemy [NC-10217]
      20/21/36/37/39 Novochemy [NC-10217]
      GHS07; GHS09 Novochemy [NC-10217]
      H332; H403 Novochemy [NC-10217]
      IRRITANT Matrix Scientific 058260
      P301+P310; P337+P313 Novochemy [NC-10217]
      R22 Novochemy [NC-10217]
      Warning Novochemy [NC-10217]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 187.8±25.9 °C
Index of Refraction: 1.564
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.30
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 196.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  340.8
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2432.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -9.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6010
   Biowin2 (Non-Linear Model)     :   0.3803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7717  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9254  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.1893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1037
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 12.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6668 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.392 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.19
      Log Koc:  1.734 

 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: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.609E+008  hours   (1.504E+007 days)
    Half-Life from Model Lake : 3.937E+009  hours   (1.64E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       4.54e-005       2.09         1000       
   Water     17.9            360          1000       
   Soil      82              720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 762 hr




                    

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