ChemSpider 2D Image | N-ethyl-N-(2,4,6-tri-tert-butylphenyl)formamide | C21H35NO

N-ethyl-N-(2,4,6-tri-tert-butylphenyl)formamide

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID1270819

More details:






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

Formamide, N-ethyl-N-[2,4,6-tris(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
N-ethyl-N-(2,4,6-tri-tert-butylphenyl)formamide
N-Ethyl-N-[2,4,6-tris(2-methyl-2-propanyl)phenyl]formamid [German] [ACD/IUPAC Name]
N-Ethyl-N-[2,4,6-tris(2-methyl-2-propanyl)phenyl]formamide [ACD/IUPAC Name]
N-Éthyl-N-[2,4,6-tris(2-méthyl-2-propanyl)phényl]formamide [French] [ACD/IUPAC Name]
MFCD00266218 [MDL number]
N-ethyl-N-(2,4,6-tritert-butylphenyl)formamide
N-Ethyl-N-(2,4,6-tri-tert-butyl-phenyl)-formamide
N-ethyl-N-[2,4,6-tri(tert-butyl)phenyl]formamide
N-ethyl-N-[2,4,6-tris(tert-butyl)phenyl]carboxamide

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

EU-0070199 [DBID]
ZINC01751888 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 374.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 143.8±18.8 °C
Index of Refraction: 1.501
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21547.55
ACD/KOC (pH 5.5): 43984.88
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21569.70
ACD/KOC (pH 7.4): 44030.11
Polar Surface Area: 20 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 341.3±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.007169
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.091E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -3.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2547
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8069  (months      )
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6951
 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):  0.00293 Pa (2.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0356 
       Mackay model           :  0.0756 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2664 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9153
      Log Koc:  3.962 

 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 = 4.565 (BCF = 3.672e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      265.3  hours   (11.05 days)
    Half-Life from Model Lake :       3043  hours   (126.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.103           12.1         1000       
   Water     1.51            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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