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ChemSpider 2D Image | 2,5-Dimethyl-N-(3-pyridinyl)-3-furamide | C12H12N2O2

2,5-Dimethyl-N-(3-pyridinyl)-3-furamide

  • Molecular FormulaC12H12N2O2
  • Average mass216.236 Da
  • Monoisotopic mass216.089874 Da
  • ChemSpider ID1030947

More details:

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

2,5-Dimethyl-N-(3-pyridinyl)-3-furamid [German] [ACD/IUPAC Name]
2,5-Dimethyl-N-(3-pyridinyl)-3-furamide [ACD/IUPAC Name]
2,5-Diméthyl-N-(3-pyridinyl)-3-furamide [French] [ACD/IUPAC Name]
2,5-Dimethyl-N-(pyridin-3-yl)-3-furamide
3-Furancarboxamide, 2,5-dimethyl-N-3-pyridinyl- [ACD/Index Name]
(2,5-dimethyl(3-furyl))-N-(3-pyridyl)carboxamide
2,5-Dimethyl-furan-3-carboxylic acid pyridin-3-ylamide
2,5-dimethyl-N-(pyridin-3-yl)furan-3-carboxamide
2,5-dimethyl-N-3-pyridinyl-3-furamide
MFCD03072191

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

Density: 1.2±0.1 g/cm3
Boiling Point: 291.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 130.0±27.3 °C
Index of Refraction: 1.604
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.70
ACD/KOC (pH 5.5): 183.81
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.98
ACD/KOC (pH 7.4): 205.81
Polar Surface Area: 55 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 176.9±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-007  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  245.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7499.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.496E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8095
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2860
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3114
 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):  0.00229 Pa (1.72E-005 mm Hg)
  Log Koa (Koawin est  ): 12.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0451 
       Mackay model           :  0.0947 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2586 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.1
      Log Koc:  2.722 

 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 = 1.253 (BCF = 17.91)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.438E+008  hours   (1.849E+007 days)
    Half-Life from Model Lake : 4.841E+009  hours   (2.017E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.68e-005       4.48         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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