ChemSpider 2D Image | Ritalinic acid | C13H17NO2

Ritalinic acid

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID78360

More details:

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

19395-41-6 [RN]
243-020-7 [EINECS]
2-Phenyl-2-(2-Piperidine) acetic acid
2-Phenyl-2-(piperidin-2-yl)acetic acid
2-Piperidineacetic acid, α-phenyl- [ACD/Index Name]
Acide phényl(2-pipéridinyl)acétique [French] [ACD/IUPAC Name]
METHYLPHENIDATE ACID
MFCD06200695 [MDL number]
Phenyl(2-piperidinyl)acetic acid [ACD/IUPAC Name]
Phenyl(2-piperidinyl)essigsäure [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

602647_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 176.2±20.9 °C
Index of Refraction: 1.554
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 49 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 192.7±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-010  (Modified Grain method)
    Subcooled liquid VP: 7.04E-007 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):  2431
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20279 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 :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.394E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0524
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0508  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3969
   Biowin6 (MITI Non-Linear Model):   0.2184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4192
 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):  9.39E-005 Pa (7.04E-007 mm Hg)
  Log Koa (Koawin est  ): 8.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  3.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.00298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1545 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  581.7
      Log Koc:  2.765 

 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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.329E+007  hours   (2.637E+006 days)
    Half-Life from Model Lake : 6.904E+008  hours   (2.877E+007 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       0.00123         2.29         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

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