ChemSpider 2D Image | N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}-2-methoxyphenyl)pentanamide | C24H32N2O4

N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}-2-methoxyphenyl)pentanamide

  • Molecular FormulaC24H32N2O4
  • Average mass412.522 Da
  • Monoisotopic mass412.236206 Da
  • ChemSpider ID1627319

More details:

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

N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}-2-methoxyphenyl)pentanamid [German] [ACD/IUPAC Name]
N-(4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}-2-methoxyphenyl)pentanamide [ACD/IUPAC Name]
N-(4-{[2-(2-Isopropyl-5-méthylphénoxy)acétyl]amino}-2-méthoxyphényl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[2-methoxy-4-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]phenyl]- [ACD/Index Name]
N-(2-METHOXY-4-{2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]ACETAMIDO}PHENYL)PENTANAMIDE
N-[2-methoxy-4-({[5-methyl-2-(propan-2-yl)phenoxy]acetyl}amino)phenyl]pentanamide
N-{4-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ACETAMIDO]-2-METHOXYPHENYL}PENTANAMIDE
Pentanoic acid {4-[2-(2-isopropyl-5-methyl-phenoxy)-acetylamino]-2-methoxy-phenyl}-amide

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

ZINC02818548 [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: 629.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.6±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1062.47
ACD/KOC (pH 5.5): 5102.11
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1063.22
ACD/KOC (pH 7.4): 5105.70
Polar Surface Area: 77 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 363.9±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-014  (Modified Grain method)
    Subcooled liquid VP: 2.28E-011 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):  0.158
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4530
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2115  (months      )
   Biowin4 (Primary Survey Model) :   3.9497  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4089
   Biowin6 (MITI Non-Linear Model):   0.1323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5014
 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):  3.04E-009 Pa (2.28E-011 mm Hg)
  Log Koa (Koawin est  ): 16.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  987 
       Octanol/air (Koa) model:  5.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3608 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.621E+004
      Log Koc:  4.559 

 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 = 3.096 (BCF = 1246)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+010  hours   (4.858E+008 days)
    Half-Life from Model Lake : 1.272E+011  hours   (5.299E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0157          1.67         1000       
   Water     7.71            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  20.2            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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