ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide | C17H22N2O

N-(3,4-Dimethylphenyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide

  • Molecular FormulaC17H22N2O
  • Average mass270.369 Da
  • Monoisotopic mass270.173218 Da
  • ChemSpider ID12558630

More details:






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

1H-Pyrrole-1-acetamide, N-(3,4-dimethylphenyl)-α-(1-methylethyl)- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-3-méthyl-2-(1H-pyrrol-1-yl)butanamide [French] [ACD/IUPAC Name]
1H-pyrrole-1-acetamide, N-(3,4-dimethylphenyl)-a-(1-methylethyl)-
887029-19-8 [RN]
AGN-PC-00Q6PT
AKOS000501170
AN-329/43386037
ARONIS011596
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.0±25.4 °C
Index of Refraction: 1.554
Molar Refractivity: 82.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 748.82
ACD/KOC (pH 5.5): 3972.60
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 748.84
ACD/KOC (pH 7.4): 3972.72
Polar Surface Area: 34 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 258.6±7.0 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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  1.647
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9383
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0743
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6342
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  6.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6978 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.2E+004
      Log Koc:  4.079 

 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 = 2.945 (BCF = 881.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.084E+007  hours   (8.683E+005 days)
    Half-Life from Model Lake : 2.273E+008  hours   (9.472E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000453        1.61         1000       
   Water     9.32            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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