ChemSpider 2D Image | PYRACARBOLID | C13H15NO2

PYRACARBOLID

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID30211

More details:

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

246-419-4 [EINECS]
24691-76-7 [RN]
2H-Pyran-5-carboxamide, 3,4-dihydro-6-methyl-N-phenyl- [ACD/Index Name]
6-Methyl-N-phenyl-3,4-dihydro-2H-pyran-5-carboxamid [German] [ACD/IUPAC Name]
6-Methyl-N-phenyl-3,4-dihydro-2H-pyran-5-carboxamide [ACD/IUPAC Name]
6-Méthyl-N-phényl-3,4-dihydro-2H-pyran-5-carboxamide
6-Méthyl-N-phényl-3,4-dihydro-2H-pyrane-5-carboxamide [French] [ACD/IUPAC Name]
PYRACARBOLID
2H-Pyran-5-carboxamide,3,4-dihydro-6-methyl-N-phenyl-
2H-Pyran-5-carboxanilide, 3,4-dihydro-6-methyl-
More...

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

H294Q38GAN [DBID]
BRN 1427914 [DBID]
HOE 13764 [DBID]
HOE 2989 [DBID]
HOE 6052 [DBID]
HOE 6053 [DBID]
UNII:H294Q38GAN [DBID]
UNII-H294Q38GAN [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±27.9 °C
Index of Refraction: 1.592
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.57
ACD/KOC (pH 5.5): 303.16
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.57
ACD/KOC (pH 7.4): 303.16
Polar Surface Area: 38 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 185.4±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-006  (Modified Grain method)
    MP  (exp database):  110.5 deg C
    Subcooled liquid VP: 1.74E-005 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):  591.4
       log Kow used: 2.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (40 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4273.9 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -7.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6350
   Biowin2 (Non-Linear Model)     :   0.7280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.1627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6876
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0214 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.96
      Log Koc:  1.903 

 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 = 0.904 (BCF = 8.024)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+006  hours   (8.266E+004 days)
    Half-Life from Model Lake : 2.164E+007  hours   (9.018E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00368         0.57         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.0956          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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