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ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)pentanamide | C13H17NO3

N-(1,3-Benzodioxol-5-ylmethyl)pentanamide

  • Molecular FormulaC13H17NO3
  • Average mass235.279 Da
  • Monoisotopic mass235.120850 Da
  • ChemSpider ID2833871

More details:

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

N-(1,3-Benzodioxol-5-ylmethyl)pentanamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)pentanamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
MFCD03381825
N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)pentanamide
Pentanoic acid (benzo[1,3]dioxol-5-ylmethyl)-amide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 431.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.5±22.9 °C
Index of Refraction: 1.537
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.84
ACD/KOC (pH 5.5): 305.96
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.84
ACD/KOC (pH 7.4): 305.96
Polar Surface Area: 48 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 205.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-007  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  190.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.618E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -9.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2179
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8071  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1370  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6666
   Biowin6 (MITI Non-Linear Model):   0.7398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1087
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00119 Pa (8.91E-006 mm Hg)
  Log Koa (Koawin est  ): 12.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0836 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3964 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646.9
      Log Koc:  2.811 

 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 = 1.261 (BCF = 18.24)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+008  hours   (6.942E+006 days)
    Half-Life from Model Lake : 1.818E+009  hours   (7.574E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000108        3.99         1000       
   Water     18.4            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 756 hr

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