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ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide | C20H25NO2

N-(3,4-Dimethylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID635875

More details:






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

Acetamide, N-(3,4-dimethylphenyl)-2-[5-methyl-2-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-(2-isopropyl-5-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
380314-72-7 [RN]
AC1LE02G
AGN-PC-0JVJPM
AKOS001671683
MCULE-2019604886
MolPort-000-323-969
More...

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

AK-968/12809957 [DBID]
EU-0011707 [DBID]
ZINC00138254 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.1±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5253.14
ACD/KOC (pH 5.5): 16020.05
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5253.33
ACD/KOC (pH 7.4): 16020.63
Polar Surface Area: 38 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 289.8±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.09142
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -7.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1600
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0992  (months      )
   Biowin4 (Primary Survey Model) :   3.4069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4562
 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):  2.81E-005 Pa (2.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.794 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2466 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.473E+004
      Log Koc:  4.168 

 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 = 3.863 (BCF = 7300)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+006  hours   (8.715E+004 days)
    Half-Life from Model Lake : 2.282E+007  hours   (9.507E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00641         2.25         1000       
   Water     2.73            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  48.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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