ChemSpider 2D Image | MFCD02602366 | C21H35NO2

MFCD02602366

  • Molecular FormulaC21H35NO2
  • Average mass333.508 Da
  • Monoisotopic mass333.266785 Da
  • ChemSpider ID2941418

More details:






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

2-(2,4-DITERT-PENTYLPHENOXY)PENTANAMIDE
2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]pentanamid [German] [ACD/IUPAC Name]
2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]pentanamide [ACD/IUPAC Name]
2-[2,4-Bis(2-méthyl-2-butanyl)phénoxy]pentanamide [French] [ACD/IUPAC Name]
439091-54-0 [RN]
MFCD02602366
Pentanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]- [ACD/Index Name]
2-(2,4-Di-tert-pentylphenoxy)pentanamide
2-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-pentanoic acid amide
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]pentanamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 127.3±25.0 °C
Index of Refraction: 1.494
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11895.38
ACD/KOC (pH 5.5): 28757.06
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11895.38
ACD/KOC (pH 7.4): 28757.06
Polar Surface Area: 52 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 347.0±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  0.01293
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.430E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -6.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5630
   Biowin2 (Non-Linear Model)     :   0.4417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9256  (months      )
   Biowin4 (Primary Survey Model) :   3.3422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3515
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1274
 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):  0.000102 Pa (7.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  3.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.515 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9632 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.156E+005
      Log Koc:  5.063 

 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 = 4.511 (BCF = 3.244e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+005  hours   (4730 days)
    Half-Life from Model Lake : 1.238E+006  hours   (5.16E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0232          4.85         1000       
   Water     1.54            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  60.8            1.3e+004     0          
     Persistence Time: 5.17e+003 hr




                    

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