ChemSpider 2D Image | OT-551 | C13H23NO3

OT-551

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

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

    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
    
    
    
    
                        

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