ChemSpider 2D Image | MFCD01195473 | C18H29NO

MFCD01195473

  • Molecular FormulaC18H29NO
  • Average mass275.429 Da
  • Monoisotopic mass275.224915 Da
  • ChemSpider ID3609028

More details:






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

141993-73-9 [RN]
4-tert-butyl-N-heptylbenzamide
Benzamide, 4-(1,1-dimethylethyl)-N-heptyl- [ACD/Index Name]
MFCD01195473
N-Heptyl-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-Heptyl-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-Heptyl-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-heptylcarboxamide
4-(tert-Butyl)-N-heptylbenzamide
4-tert-Butyl-N-heptyl-benzamide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 404.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 249.5±7.8 °C
Index of Refraction: 1.494
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10207.96
ACD/KOC (pH 5.5): 25774.35
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10207.96
ACD/KOC (pH 7.4): 25774.35
Polar Surface Area: 29 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 295.5±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-007  (Modified Grain method)
    Subcooled liquid VP: 4.65E-006 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):  0.1136
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -5.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4180
   Biowin6 (MITI Non-Linear Model):   0.2678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9278
 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):  0.00062 Pa (4.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00484 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5963 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.103E+004
      Log Koc:  4.323 

 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 = 3.966 (BCF = 9253)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+004  hours   (589.4 days)
    Half-Life from Model Lake : 1.545E+005  hours   (6436 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.112           11.9         1000       
   Water     3.53            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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