ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-N-pentylpropanamide | C15H22ClNO2

2-(4-Chloro-2-methylphenoxy)-N-pentylpropanamide

  • Molecular FormulaC15H22ClNO2
  • Average mass283.794 Da
  • Monoisotopic mass283.133911 Da
  • ChemSpider ID4287904

More details:






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

2-(4-Chlor-2-methylphenoxy)-N-pentylpropanamid [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-N-pentylpropanamide [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-N-pentylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2-(4-chloro-2-methylphenoxy)-N-pentyl- [ACD/Index Name]
2-(4-Chloro-2-methyl-phenoxy)-N-pentyl-propionamide
353767-27-8 [RN]
56379-91-0 [RN]
AC1NOGNQ
AGN-PC-0LMUO8
AKOS003274337
More...

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

AK-968/12573199 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 442.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.6±25.9 °C
Index of Refraction: 1.509
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 898.34
ACD/KOC (pH 5.5): 4525.58
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.34
ACD/KOC (pH 7.4): 4525.58
Polar Surface Area: 38 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 263.5±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  1.775
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.905 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.060E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9352
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4098
   Biowin6 (MITI Non-Linear Model):   0.2053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1529
 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):  0.000601 Pa (4.51E-006 mm Hg)
  Log Koa (Koawin est  ): 11.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.0964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5909 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7115
      Log Koc:  3.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.847 (BCF = 703)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.883E+005  hours   (1.618E+004 days)
    Half-Life from Model Lake : 4.236E+006  hours   (1.765E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0193          8.13         1000       
   Water     10              900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  9.65            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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