ChemSpider 2D Image | MFCD00941276 | C14H23NO2

MFCD00941276

  • Molecular FormulaC14H23NO2
  • Average mass237.338 Da
  • Monoisotopic mass237.172882 Da
  • ChemSpider ID447418

More details:

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

1-Decyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Decyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Décyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-Decyl-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-decyl- [ACD/Index Name]
20458-52-0 [RN]
MFCD00941276
1-Decyl-2,5-dihydro-1H-pyrrole-2,5-dione
1-DECYLPYRROLE-2,5-DIONE
N-decyl maleimide
More...

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

AIDS187850 [DBID]
AIDS-187850 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 133.0±11.6 °C
Index of Refraction: 1.491
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1036.36
ACD/KOC (pH 5.5): 5013.05
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1036.36
ACD/KOC (pH 7.4): 5013.05
Polar Surface Area: 37 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 235.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-008  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  3.934
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.367E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -5.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7430
   Biowin2 (Non-Linear Model)     :   0.8149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9730  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4636
   Biowin6 (MITI Non-Linear Model):   0.4051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5256
 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):  0.000381 Pa (2.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.0803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1736 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1842
      Log Koc:  3.265 

 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 = 1.770 (BCF = 58.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5069  hours   (211.2 days)
    Half-Life from Model Lake : 5.543E+004  hours   (2309 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.49            7.37         1000       
   Water     20.3            360          1000       
   Soil      71.2            720          1000       
   Sediment  7.96            3.24e+003    0          
     Persistence Time: 553 hr

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