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Search term: ADGOHRSLARPRIA-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-Methyl-5-phenyl-3-furamide | C12H11NO2

2-Methyl-5-phenyl-3-furamide

  • Molecular FormulaC12H11NO2
  • Average mass201.221 Da
  • Monoisotopic mass201.078979 Da
  • ChemSpider ID665357

More details:

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

161115-05-5 [RN]
2-Methyl-5-phenyl-3-furamid [German] [ACD/IUPAC Name]
2-Methyl-5-phenyl-3-furamide [ACD/IUPAC Name]
2-Méthyl-5-phényl-3-furamide [French] [ACD/IUPAC Name]
2-methyl-5-phenylfuran-3-carboxamide
3-Furancarboxamide, 2-methyl-5-phenyl- [ACD/Index Name]
175276-57-0 [RN]
2-Methyl-5-phenyl-furan-3-carboxylic acid amide
AC1LFW1I
AGN-PC-0JW15V
More...

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

BIM-0037645.P001 [DBID]
CBMicro_037633 [DBID]
MLS000062127 [DBID]
SDCCGMLS-0009834.P002 [DBID]
SMR000070401 [DBID]
ZINC00229619 [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: 310.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 141.8±27.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.14
    ACD/KOC (pH 5.5): 379.30
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.14
    ACD/KOC (pH 7.4): 379.30
    Polar Surface Area: 56 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 172.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  370.5
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.503E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -8.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0447
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3309
   Biowin6 (MITI Non-Linear Model):   0.2027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4580
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8776 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1746
      Log Koc:  3.242 

 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 = 1.163 (BCF = 14.54)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.441E+006  hours   (1.851E+005 days)
    Half-Life from Model Lake : 4.845E+007  hours   (2.019E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00166         6.13         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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