ChemSpider 2D Image | Alaproclate | C13H18ClNO2

Alaproclate

  • Molecular FormulaC13H18ClNO2
  • Average mass255.740 Da
  • Monoisotopic mass255.102600 Da
  • ChemSpider ID1997

More details:

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

Alaproclate [INN] [USAN] [Wiki]
1-(4-Chlorophenyl)-2-methyl-2-propanyl alaninate [ACD/IUPAC Name]
1-(4-Chlorophenyl)-2-methylpropan-2-yl alaninate
1-(4-Chlorphenyl)-2-methyl-2-propanylalaninat [German] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-1,1-dimethylethyl Alaninate
60719-82-6 [RN]
Alaninate de 1-(4-chlorophényl)-2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Alanine, 2-(4-chlorophenyl)-1,1-dimethylethyl ester [ACD/Index Name]
ALAPROCLATE, (R)-
ALAPROCLATE, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4264 [DBID]
C4R42570ZO [DBID]
UNII:C4R42570ZO [DBID]
0726957BAL [DBID]
D02787 [DBID]
DivK1c_006932 [DBID]
G464BXD52M [DBID]
GEA 654 [DBID]
KBio1_001876 [DBID]
KBio2_001948 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.5±22.3 °C
Index of Refraction: 1.528
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.78
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 16.34
ACD/KOC (pH 7.4): 183.63
Polar Surface Area: 52 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 224.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    Subcooled liquid VP: 0.00056 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):  573.8
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  479.19 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 :   6.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.334E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6421
   Biowin2 (Non-Linear Model)     :   0.8030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3298
   Biowin6 (MITI Non-Linear Model):   0.0996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4594
 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):  0.0747 Pa (0.00056 mm Hg)
  Log Koa (Koawin est  ): 8.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-005 
       Octanol/air (Koa) model:  9.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.00763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9148 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2175
      Log Koc:  3.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.668E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.317  years  
  Kb Half-Life at pH 7:      13.170  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.636 (BCF = 43.28)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+004  hours   (583.2 days)
    Half-Life from Model Lake : 1.528E+005  hours   (6368 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.208           8.58         1000       
   Water     16.7            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.406           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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