ChemSpider 2D Image | N,N-Diisobutyl-3,4-dimethylbenzamide | C17H27NO

N,N-Diisobutyl-3,4-dimethylbenzamide

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID785074

More details:

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

Benzamide, 3,4-dimethyl-N,N-bis(2-methylpropyl)- [ACD/Index Name]
N,N-Diisobutyl-3,4-dimethylbenzamid [German] [ACD/IUPAC Name]
N,N-Diisobutyl-3,4-dimethylbenzamide [ACD/IUPAC Name]
N,N-Diisobutyl-3,4-diméthylbenzamide [French] [ACD/IUPAC Name]
(3,4-dimethylphenyl)-N,N-bis(2-methylpropyl)carboxamide
3,4-dimethyl-N,N-bis(2-methylpropyl)benzamide
MFCD03381219
N,N-Diisobutyl-3,4-dimethyl-benzamide

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

ZINC00475148 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 393.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 170.9±16.0 °C
Index of Refraction: 1.504
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.47
ACD/KOC (pH 5.5): 1916.55
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.47
ACD/KOC (pH 7.4): 1916.55
Polar Surface Area: 20 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 277.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  2.304
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -5.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.9586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1678
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3596
 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):  0.0128 Pa (9.58E-005 mm Hg)
  Log Koa (Koawin est  ): 10.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.00352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00841 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8221 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7213
      Log Koc:  3.858 

 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 = 2.859 (BCF = 723.4)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+004  hours   (554 days)
    Half-Life from Model Lake : 1.452E+005  hours   (6050 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  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       0.163           7.17         1000       
   Water     12.8            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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