Found 2019 results

Search term: MF = 'C_{20}H_{25}NO'

ChemSpider 2D Image | N-Ethyl-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamide | C20H25NO

N-Ethyl-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID2252173

More details:






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

Benzamide, 4-(1,1-dimethylethyl)-N-ethyl-N-(3-methylphenyl)- [ACD/Index Name]
N-Ethyl-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-Ethyl-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-Éthyl-N-(3-méthylphényl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-ethyl-N-(3-methylphenyl)carboxamide
4-(tert-butyl)-N-ethyl-N-(3-methylphenyl)benzamide
4-tert-butyl-N-ethyl-N-(3-methylphenyl)benzamide
4-tert-Butyl-N-ethyl-N-m-tolyl-benzamide
70020-26-7 [RN]
C20H25NO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04810606 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 191.2±18.0 °C
Index of Refraction: 1.566
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4589.52
ACD/KOC (pH 5.5): 14544.08
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4589.52
ACD/KOC (pH 7.4): 14544.08
Polar Surface Area: 20 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 286.3±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-007  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  0.2756
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.851E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.5888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2051  (months      )
   Biowin4 (Primary Survey Model) :   3.4050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4935
 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):  0.000724 Pa (5.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00414 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9650 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+004
      Log Koc:  4.012 

 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 = 3.516 (BCF = 3278)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+004  hours   (442.8 days)
    Half-Life from Model Lake : 1.161E+005  hours   (4837 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0721          6.27         1000       
   Water     5.27            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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