ChemSpider 2D Image | MFCD01195474 | C15H23NO

MFCD01195474

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID91512

More details:






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

20916-70-5 [RN]
4-tert-butyl-N,N-diethylbenzamide
Benzamide, 4-(1,1-dimethylethyl)-N,N-diethyl- [ACD/Index Name]
MFCD01195474
N,N-Diethyl-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N,N-Diéthyl-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
P-Tert-Butyl-N,N-Diethylbenzamide
[4-(tert-butyl)phenyl]-N,N-diethylcarboxamide
4-(tert-Butyl)-N,N-diethylbenzamide
More...

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

0MVH2MV89Y [DBID]
AI3-20678 [DBID]
NSC 404684 [DBID]
NSC404684 [DBID]
ZINC00126238 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 347.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 148.7±13.3 °C
Index of Refraction: 1.503
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.64
ACD/KOC (pH 5.5): 2735.57
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 444.64
ACD/KOC (pH 7.4): 2735.57
Polar Surface Area: 20 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 244.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  23.64
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.066E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -5.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3459
   Biowin6 (MITI Non-Linear Model):   0.1840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7936
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4112 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2364
      Log Koc:  3.374 

 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 = 2.087 (BCF = 122.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.84E+004  hours   (766.9 days)
    Half-Life from Model Lake : 2.009E+005  hours   (8371 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.179           9.36         1000       
   Water     14.5            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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