ChemSpider 2D Image | N-(2-Isopropyl-6-methylphenyl)-4-phenoxybutanamide | C20H25NO2

N-(2-Isopropyl-6-methylphenyl)-4-phenoxybutanamide

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID1272399

More details:

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

Butanamide, N-[2-methyl-6-(1-methylethyl)phenyl]-4-phenoxy- [ACD/Index Name]
N-(2-Isopropyl-6-methylphenyl)-4-phenoxybutanamid [German] [ACD/IUPAC Name]
N-(2-Isopropyl-6-methylphenyl)-4-phenoxybutanamide [ACD/IUPAC Name]
N-(2-Isopropyl-6-méthylphényl)-4-phénoxybutanamide [French] [ACD/IUPAC Name]
6141-45-3 [RN]
N-(2-Isopropyl-6-methyl-phenyl)-4-phenoxy-butyramide
N-(2-METHYL-6-PROPAN-2-YLPHENYL)-4-PHENOXYBUTANAMIDE
N-[2-methyl-6-(propan-2-yl)phenyl]-4-phenoxybutanamide
N-[6-methyl-2-(methylethyl)phenyl]-4-phenoxybutanamide
ST50186028

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

BAS 02167563 [DBID]
BIM-0031367.P001 [DBID]
CBMicro_031459 [DBID]
ZINC01766756 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.5±27.3 °C
Index of Refraction: 1.569
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1438.42
ACD/KOC (pH 5.5): 6338.57
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1438.69
ACD/KOC (pH 7.4): 6339.72
Polar Surface Area: 38 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 290.3±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-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):  2.711
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.290E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1788
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3540
   Biowin6 (MITI Non-Linear Model):   0.1981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6333
 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  ): 12.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.794 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8495 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 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    :  1.91E+004
      Log Koc:  4.281 

 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 = 2.536 (BCF = 343.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+007  hours   (4.262E+005 days)
    Half-Life from Model Lake : 1.116E+008  hours   (4.65E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00447         4.08         1000       
   Water     10.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.06            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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