ChemSpider 2D Image | N,N-Diisobutyl-4-isopropylbenzamide | C18H29NO

N,N-Diisobutyl-4-isopropylbenzamide

  • Molecular FormulaC18H29NO
  • Average mass275.429 Da
  • Monoisotopic mass275.224915 Da
  • ChemSpider ID785397

More details:






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

Benzamide, 4-(1-methylethyl)-N,N-bis(2-methylpropyl)- [ACD/Index Name]
N,N-Diisobutyl-4-isopropylbenzamid [German] [ACD/IUPAC Name]
N,N-Diisobutyl-4-isopropylbenzamide [ACD/IUPAC Name]
N,N-Diisobutyl-4-isopropylbenzamide [French] [ACD/IUPAC Name]
[4-(methylethyl)phenyl]-N,N-bis(2-methylpropyl)carboxamide
MFCD01348759
N,N-bis(2-methylpropyl)-4-(propan-2-yl)benzamide
N,N-Diisobutyl-4-isopropyl-benzamide

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

ZINC00475592 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 385.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 162.1±13.3 °C
Index of Refraction: 1.499
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 914.81
ACD/KOC (pH 5.5): 4584.79
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 914.81
ACD/KOC (pH 7.4): 4584.79
Polar Surface Area: 20 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 294.6±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 7.44E-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):  0.943
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.959E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8812
   Biowin2 (Non-Linear Model)     :   0.9142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0424
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9520
 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):  0.00992 Pa (7.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3534 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 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 = 3.138 (BCF = 1373)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8525  hours   (355.2 days)
    Half-Life from Model Lake : 9.314E+004  hours   (3881 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.164           7.06         1000       
   Water     11              900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  24.1            8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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