ChemSpider 2D Image | EHX04MU69R | C19H29NO3

EHX04μ69R

  • Molecular FormulaC19H29NO3
  • Average mass319.439 Da
  • Monoisotopic mass319.214752 Da
  • ChemSpider ID64779

More details:

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

1-Piperidineacetic acid, α-phenyl-, 2-butoxyethyl ester [ACD/Index Name]
259-848-7 [EINECS]
2-Butoxyethyl a-Phenyl-1-piperidineacetate
2-Butoxyethyl phenyl(1-piperidinyl)acetate [ACD/IUPAC Name]
2-Butoxyethyl phenyl(piperidin-1-yl)acetate
2-Butoxyethyl α-phenyl-1-piperidineacetate
2-Butoxyethyl-phenyl(1-piperidinyl)acetat [German] [ACD/IUPAC Name]
55837-15-5 [RN]
butopiprine
Butopiprine, (R)-
More...

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

1442 [DBID]
W6N8HGX854 [DBID]
ZE0IPS1EWN [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 422.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.6±25.9 °C
Index of Refraction: 1.520
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 42.55
ACD/KOC (pH 5.5): 247.73
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 469.95
ACD/KOC (pH 7.4): 2736.34
Polar Surface Area: 39 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 302.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  57.6
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.53 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 :   5.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4535
   Biowin2 (Non-Linear Model)     :   0.6324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3996
   Biowin6 (MITI Non-Linear Model):   0.2720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4175
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.00673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0168 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5008
      Log Koc:  3.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.960E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.120  years  
  Kb Half-Life at pH 7:      11.204  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.205 (BCF = 160.5)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.993E+005  hours   (8305 days)
    Half-Life from Model Lake : 2.175E+006  hours   (9.061E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.028           2.09         1000       
   Water     13.2            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement