ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-(3-pentanyl)benzamide | C16H25NO

4-(2-Methyl-2-propanyl)-N-(3-pentanyl)benzamide

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID773390

More details:






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

4-(2-Methyl-2-propanyl)-N-(3-pentanyl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(3-pentanyl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(3-pentanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-(1-ethylpropyl)- [ACD/Index Name]
4-tert-butyl-N-(1-ethylpropyl)benzamide
4-tert-Butyl-N-(1-ethyl-propyl)-benzamide
4-tert-butyl-N-(pentan-3-yl)benzamide
MFCD02862136

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

ZINC00457163 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 370.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 226.9±7.0 °C
Index of Refraction: 1.496
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1298.25
ACD/KOC (pH 5.5): 5890.35
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1298.25
ACD/KOC (pH 7.4): 5890.35
Polar Surface Area: 29 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 262.9±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-005 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):  1.302
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.275E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -5.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2535
   Biowin6 (MITI Non-Linear Model):   0.1198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9595
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 10.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5836 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5686
      Log Koc:  3.755 

 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 = 3.153 (BCF = 1424)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.361E+004  hours   (983.9 days)
    Half-Life from Model Lake : 2.577E+005  hours   (1.074E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.132           10.4         1000       
   Water     9.69            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  22.2            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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