ChemSpider 2D Image | 2-(1-Piperidinyl)ethyl phenylcarbamate | C14H20N2O2

2-(1-Piperidinyl)ethyl phenylcarbamate

  • Molecular FormulaC14H20N2O2
  • Average mass248.321 Da
  • Monoisotopic mass248.152481 Da
  • ChemSpider ID36333

More details:

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

1-Piperidineethanol, phenylcarbamate (ester) [ACD/Index Name]
2-(1-Piperidinyl)ethyl phenylcarbamate [ACD/IUPAC Name]
2-(1-Piperidinyl)ethyl-phenylcarbamat [German] [ACD/IUPAC Name]
2-(Piperidin-1-yl)ethyl phenylcarbamate
Phénylcarbamate de 2-(1-pipéridinyl)éthyle [French] [ACD/IUPAC Name]
2-(PIPERIDIN-1-YL)ETHYL N-PHENYLCARBAMATE
2-piperidin-1-ylethyl phenylcarbamate
2-piperidinoethyl phenylcarbamate
50594-06-4 [RN]
Phenyl-carbamic acid 2-piperidin-1-yl-ethyl ester

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

BAS 00671879 [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: 339.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.3±23.2 °C
Index of Refraction: 1.567
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.69
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 14.36
ACD/KOC (pH 7.4): 131.50
Polar Surface Area: 42 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 218.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  981.1
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  716.28 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 :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.261E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6317
   Biowin2 (Non-Linear Model)     :   0.5170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0836
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0458
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 12.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.4635 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1416
      Log Koc:  3.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.725  years  
  Kb Half-Life at pH 7:      77.249  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.463 (BCF = 29.07)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.234E+007  hours   (2.597E+006 days)
    Half-Life from Model Lake : 6.801E+008  hours   (2.834E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000117        1.71         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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