ChemSpider 2D Image | 1-Piperidinylacetic acid | C7H13NO2

1-Piperidinylacetic acid

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID174108

More details:






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

1-Piperidineacetic acid [ACD/Index Name]
1-Piperidinylacetic acid [ACD/IUPAC Name]
1-Piperidinylessigsäure [German] [ACD/IUPAC Name]
3235-67-4 [RN]
Acide 1-pipéridinylacétique [French] [ACD/IUPAC Name]
piperidin-1-ylacetic acid
Piperidin-1-yl-acetic acid
(Piperidine-1-yl)-acetic acid
1272756-20-3 [RN]
14593-04-5 [RN]
More...

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

MFCD00461042 [DBID]
BAS 12710088 [DBID]
CCRIS 4693 [DBID]
MFCD07781088 [DBID]
NSC14281 [DBID]
ZINC00529593 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00662] , [NC-45045]
    • Safety:

      20/21/22 Novochemy [NC-00662] , [NC-45045]
      20/21/36/37/39 Novochemy [NC-00662] , [NC-45045]
      GHS07; GHS09 Novochemy [NC-00662] , [NC-45045]
      H304; H332 Novochemy [NC-00662]
      H332; H403 Novochemy [NC-45045]
      IRRITANT Matrix Scientific 020831
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45045]
      P332+P313; P305+P351+P338 Novochemy [NC-00662]
      Warning Novochemy [NC-00662] , [NC-45045]
      Xn Novochemy [NC-00662] , [NC-45045]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 252.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.9±6.0 kJ/mol
Flash Point: 106.3±22.6 °C
Index of Refraction: 1.490
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 129.7±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) =  -1.37
    Log Kow (Exper. database match) =  -1.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-006 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):  5448
       log Kow used: -1.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.744E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (exp database)
  Log Kaw used:  -6.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5468
   Biowin2 (Non-Linear Model)     :   0.3533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9926  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5305
   Biowin6 (MITI Non-Linear Model):   0.5742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6261
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 5.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  9.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  7.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6418 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.1
      Log Koc:  1.045 

 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: -1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  5.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+005  hours   (5222 days)
    Half-Life from Model Lake : 1.367E+006  hours   (5.697E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.143           2.6          1000       
   Water     42.4            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 457 hr




                    

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