ChemSpider 2D Image | OT-551 | C13H23NO3

OT-551

  • Molecular FormulaC13H23NO3
  • Average mass241.327 Da
  • Monoisotopic mass241.167801 Da
  • ChemSpider ID8306515

More details:

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

1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinyl cyclopropanecarboxylate [ACD/IUPAC Name]
1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinyl-cyclopropancarboxylat [German] [ACD/IUPAC Name]
627085-11-4 [RN]
Cyclopropanecarboxylate de 1-hydroxy-2,2,6,6-tétraméthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-hydroxy-2,2,6,6-tetramethyl-4-piperidinyl ester [ACD/Index Name]
DZ02S3A31N
OT-551
(1-hydroxy-2,2,6,6-tetramethyl-4-piperidyl) cyclopropanecarboxylate
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) cyclopropanecarboxylate
(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl) cyclopropanecarboxylate
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 318.4±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±6.0 kJ/mol
    Flash Point: 146.4±24.8 °C
    Index of Refraction: 1.520
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.14
    ACD/KOC (pH 5.5): 215.37
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.13
    ACD/KOC (pH 7.4): 231.61
    Polar Surface Area: 50 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 42.4±5.0 dyne/cm
    Molar Volume: 215.1±5.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  252.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4976.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.5535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5786
   Biowin6 (MITI Non-Linear Model):   0.3936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3800
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2660 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1486
      Log Koc:  3.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.325E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.447  years  
  Kb Half-Life at pH 7:      94.470  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.529 (BCF = 0.2959)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.594E+006  hours   (1.914E+005 days)
    Half-Life from Model Lake : 5.011E+007  hours   (2.088E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00261         3.46         1000       
   Water     17.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement