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ChemSpider 2D Image | 2-(4-Formyl-2-methoxyphenoxy)-N-(2-methylphenyl)acetamide | C17H17NO4

2-(4-Formyl-2-methoxyphenoxy)-N-(2-methylphenyl)acetamide

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID683630

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

2-(4-Formyl-2-methoxyphenoxy)-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Formyl-2-methoxyphenoxy)-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-(4-Formyl-2-méthoxyphénoxy)-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
247592-67-2 [RN]
Acetamide, 2-(4-formyl-2-methoxyphenoxy)-N-(2-methylphenyl)- [ACD/Index Name]
2-(4-Formyl-2-methoxy-phenoxy)- N - o -tolyl-aceta
2-(4-Formyl-2-methoxy-phenoxy)- N - o -tolyl-acetamide
2-(4-formyl-2-methoxyphenoxy)-N-(o-tolyl)acetamide
2-(4-Formyl-2-methoxy-phenoxy)-N-o-tolyl-acetamide
mide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01157916 [DBID]
MFCD01326190 [DBID]
ZINC00276830 [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: 525.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.95
    ACD/KOC (pH 5.5): 538.87
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.95
    ACD/KOC (pH 7.4): 538.89
    Polar Surface Area: 65 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 242.9±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 9.6E-008 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):  201.8
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4183
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8989
   Biowin6 (MITI Non-Linear Model):   0.8528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3466
 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):  1.28E-005 Pa (9.6E-008 mm Hg)
  Log Koa (Koawin est  ): 13.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7725 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.8
      Log Koc:  2.204 

 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 = 0.912 (BCF = 8.169)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.289E+010  hours   (1.37E+009 days)
    Half-Life from Model Lake : 3.588E+011  hours   (1.495E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       3.82e-006       5.49         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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