ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide | C21H25NO3

4-(2-Methyl-2-propanyl)-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID740741

More details:






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

4-(2-Methyl-2-propanyl)-N-(6-propyl-1,3-benzodioxol-5-yl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-(6-propyl-1,3-benzodioxol-5-yl)- [ACD/Index Name]
[4-(tert-butyl)phenyl]-N-(6-propyl(2H-benzo[3,4-d]1,3-dioxolan-5-yl))carboxamide
4-tert-butyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide
4-tert-Butyl-N-(6-propyl-benzo[1,3]dioxol-5-yl)-benzamide
540512-30-9 [RN]
AC1LI2DH
AGN-PC-0JWYM8
More...

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

AO-080/41004675 [DBID]
MLS000583310 [DBID]
SMR000201146 [DBID]
ZINC00381815 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 401.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.7±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4989.61
ACD/KOC (pH 5.5): 15440.76
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4989.59
ACD/KOC (pH 7.4): 15440.69
Polar Surface Area: 48 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 295.5±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-008 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):  0.11
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -9.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9307
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9916  (months      )
   Biowin4 (Primary Survey Model) :   3.4957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3514
   Biowin6 (MITI Non-Linear Model):   0.1189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8167
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3817 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4755
      Log Koc:  3.677 

 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 = 3.641 (BCF = 4373)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+008  hours   (6.304E+006 days)
    Half-Life from Model Lake :  1.65E+009  hours   (6.877E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.000692        1.67         1000       
   Water     3.53            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.51e+003 hr




                    

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