ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)-2,2-dimethylpropanamide | C17H27NO

N-(2,6-Diisopropylphenyl)-2,2-dimethylpropanamide

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID629117

More details:






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

N-(2,6-Diisopropylphenyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2,6-bis(1-methylethyl)phenyl]-2,2-dimethyl- [ACD/Index Name]
215715-81-4 [RN]
N-(2,6-diisopropylphenyl)pivalamide
N-[2,6-bis(propan-2-yl)phenyl]-2,2-dimethylpropanamide
N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide

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

TimTec1_002350 [DBID]
ZINC00122368 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 229.7±9.8 °C
Index of Refraction: 1.520
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1205.48
ACD/KOC (pH 5.5): 5585.64
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1205.67
ACD/KOC (pH 7.4): 5586.53
Polar Surface Area: 29 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 272.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  4.795
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.536E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -5.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7587
   Biowin2 (Non-Linear Model)     :   0.8052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2055  (months      )
   Biowin4 (Primary Survey Model) :   3.3855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1367
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0720
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1208 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4268
      Log Koc:  3.630 

 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 = 2.572 (BCF = 373.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+004  hours   (722.5 days)
    Half-Life from Model Lake : 1.893E+005  hours   (7887 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.124           10.6         1000       
   Water     10.4            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  5.71            1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

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