ChemSpider 2D Image | 2-(2-Chloro-5-methylphenoxy)-N-(tetrahydro-2-furanylmethyl)propanamide | C15H20ClNO3

2-(2-Chloro-5-methylphenoxy)-N-(tetrahydro-2-furanylmethyl)propanamide

  • Molecular FormulaC15H20ClNO3
  • Average mass297.777 Da
  • Monoisotopic mass297.113159 Da
  • ChemSpider ID3707753

More details:

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

2-(2-Chlor-5-methylphenoxy)-N-(tetrahydro-2-furanylmethyl)propanamid [German] [ACD/IUPAC Name]
2-(2-Chloro-5-methylphenoxy)-N-(tetrahydro-2-furanylmethyl)propanamide [ACD/IUPAC Name]
2-(2-Chloro-5-méthylphénoxy)-N-(tétrahydro-2-furanylméthyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-(2-chloro-5-methylphenoxy)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
2-(2-chloro-5-methylphenoxy)-N-(tetrahydrofuran-2-ylmethyl)propanamide
2-(2-Chloro-5-methyl-phenoxy)-N-(tetrahydro-furan-2-ylmethyl)-propionamide
2-(2-CHLORO-5-METHYLPHENOXY)-N-[(OXOLAN-2-YL)METHYL]PROPANAMIDE
MFCD03944495

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.1±25.9 °C
Index of Refraction: 1.530
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.09
ACD/KOC (pH 5.5): 691.42
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.09
ACD/KOC (pH 7.4): 691.42
Polar Surface Area: 48 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 253.3±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  25.12
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.769E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -10.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4727
   Biowin2 (Non-Linear Model)     :   0.2408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2926
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4114
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 13.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5639 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  729.6
      Log Koc:  2.863 

 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 = 1.736 (BCF = 54.48)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.148E+008  hours   (3.395E+007 days)
    Half-Life from Model Lake : 8.888E+009  hours   (3.704E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       1.04e-005       4.62         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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