ChemSpider 2D Image | Propenzolate | C20H29NO3

Propenzolate

  • Molecular FormulaC20H29NO3
  • Average mass331.449 Da
  • Monoisotopic mass331.214752 Da
  • ChemSpider ID14271

More details:






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

1-Methyl-3-piperidinyl cyclohexyl(hydroxy)phenylacetate [ACD/IUPAC Name]
1-Methyl-3-piperidinyl α-cyclohexyl-α-hydroxybenzeneacetate
1-Methyl-3-piperidinyl-cyclohexyl(hydroxy)phenylacetat [German] [ACD/IUPAC Name]
1-Methyl-3-piperidyl a-Phenylcyclohexaneglycolate
1-Methylpiperidin-3-yl cyclohexyl(hydroxy)phenylacetate
4354-45-4 [RN]
a-Cyclohexyl-a-hydroxybenzeneacetic Acid 1-Methyl-3-piperidinyl Ester
a-Phenylcyclohexaneglycolic Acid 1-Methyl-3-piperidyl Ester
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 1-methyl-3-piperidinyl ester [ACD/Index Name]
Cyclohexyl(hydroxy)phénylacétate de 1-méthyl-3-pipéridinyle [French] [ACD/IUPAC Name]
More...

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

BRN 1437277 [DBID]
JB 840 [DBID]
NSC172243 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 233.6±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.86
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 23.12
ACD/KOC (pH 7.4): 152.13
Polar Surface Area: 50 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 290.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 4.24E-008 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):  82.14
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1379.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.717E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -6.952  (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)         :   0.5028
   Biowin2 (Non-Linear Model)     :   0.5584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1620  (months      )
   Biowin4 (Primary Survey Model) :   3.1619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2965
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7409
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.8091 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3910
      Log Koc:  3.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.663E-005  L/mol-sec
  Kb Half-Life at pH 8:     329.604  years  
  Kb Half-Life at pH 7:    3296.036  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.002 (BCF = 100.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+005  hours   (1.627E+004 days)
    Half-Life from Model Lake :  4.26E+006  hours   (1.775E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0468          2.16         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 1.8e+003 hr




                    

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