ChemSpider 2D Image | 1-Allyl-3-piperidinyl hydroxy(diphenyl)acetate | C22H25NO3

1-Allyl-3-piperidinyl hydroxy(diphenyl)acetate

  • Molecular FormulaC22H25NO3
  • Average mass351.439 Da
  • Monoisotopic mass351.183441 Da
  • ChemSpider ID246304

More details:

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

1-Allyl-3-piperidinyl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
1-Allyl-3-piperidinyl-hydroxy(diphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-α-phenyl-, 1-(2-propen-1-yl)-3-piperidinyl ester [ACD/Index Name]
Hydroxy(diphényl)acétate de 1-allyl-3-pipéridinyle [French] [ACD/IUPAC Name]
1-(PROP-2-EN-1-YL)PIPERIDIN-3-YL HYDROXY(DIPHENYL)ACETATE
18031-76-0 [RN]
18128-13-7 [RN]
BENZENEACETIC ACID,R-HYDROXY-R-PHENYL-,ESTERS,1-(2-PROPENYL)-3-PIPERIDINYL ESTER

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

NSC130967 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 220.2±25.7 °C
Index of Refraction: 1.606
Molar Refractivity: 102.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 8.82
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 71.26
ACD/KOC (pH 7.4): 447.44
Polar Surface Area: 50 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 297.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-009 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):  57.26
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.35 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 :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.207E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.8519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1398  (months      )
   Biowin4 (Primary Survey Model) :   3.1380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2346
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5543
 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):  6.41E-007 Pa (4.81E-009 mm Hg)
  Log Koa (Koawin est  ): 11.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6079 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+004
      Log Koc:  4.144 

 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 = 2.035 (BCF = 108.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.147E+006  hours   (3.811E+005 days)
    Half-Life from Model Lake : 9.978E+007  hours   (4.158E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0333          1.71         1000       
   Water     12.6            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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