ChemSpider 2D Image | carperone | C19H27FN2O3

carperone

  • Molecular FormulaC19H27FN2O3
  • Average mass350.428 Da
  • Monoisotopic mass350.200562 Da
  • ChemSpider ID28245

More details:

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

(1-Methylethyl)carbamic Acid 1-(4-(4-Fluorophenyl)-4-oxobutyl)-4-piperidinyl Ester
1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinyl isopropylcarbamate [ACD/IUPAC Name]
1-[4-(4-Fluorophenyl)-4-oxobutyl]piperidin-4-yl isopropylcarbamate
1-[4-(4-Fluorphenyl)-4-oxobutyl]-4-piperidinyl-isopropylcarbamat [German] [ACD/IUPAC Name]
20977-50-8 [RN]
Carbamic acid, N-(1-methylethyl)-, 1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl ester [ACD/Index Name]
carperona [Spanish] [INN]
carperone [INN]
carpérone [French] [INN]
carperonum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2966 [DBID]
AL 1021 [DBID]
AL-1021 [DBID]
BRN 1551021 [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: 493.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 10.86
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 61.03
ACD/KOC (pH 7.4): 496.71
Polar Surface Area: 59 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 304.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  81.2
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  792.24 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 :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3482
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1010
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7000
 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):  0.000428 Pa (3.21E-006 mm Hg)
  Log Koa (Koawin est  ): 15.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  670 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.1194 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.586E+004
      Log Koc:  4.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.064 (BCF = 11.58)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.098E+010  hours   (2.124E+009 days)
    Half-Life from Model Lake : 5.561E+011  hours   (2.317E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       5.22e-008       1.83         1000       
   Water     5.12            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.399           3.89e+004    0          
     Persistence Time: 7.39e+003 hr

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