ChemSpider 2D Image | MFCD02079528 | C17H19NO3

MFCD02079528

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID706745

More details:






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

2-(2,5-Dimethylphenoxy)-N-(3-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2,5-Dimethylphenoxy)-N-(3-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(2,5-Diméthylphénoxy)-N-(3-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
315712-93-7 [RN]
Acetamide, 2-(2,5-dimethylphenoxy)-N-(3-methoxyphenyl)- [ACD/Index Name]
MFCD02079528
2-(2,5-Dimethyl-phenoxy)-N-(3-methoxy-phenyl)-acetamide
AC1LFR7A
AGN-PC-0JWD1C
AKOS000924189
More...

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

AK-968/40707980 [DBID]
ZINC00317943 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.0±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 432.51
ACD/KOC (pH 5.5): 2681.96
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 432.52
ACD/KOC (pH 7.4): 2681.96
Polar Surface Area: 48 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 247.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.2E-007 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):  5.684
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.606E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1950
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2484  (months      )
   Biowin4 (Primary Survey Model) :   3.6587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5706
   Biowin6 (MITI Non-Linear Model):   0.4313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8409
 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):  6.93E-005 Pa (5.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  4.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3746 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1284
      Log Koc:  3.109 

 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 = 2.383 (BCF = 241.6)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.272E+007  hours   (3.03E+006 days)
    Half-Life from Model Lake : 7.933E+008  hours   (3.306E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000199        1.25         1000       
   Water     8.52            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement