Found 1 result

Search term: FPKFMIHJPUIGST-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | MFCD00453842 | C11H8ClNO2

MFCD00453842

  • Molecular FormulaC11H8ClNO2
  • Average mass221.640 Da
  • Monoisotopic mass221.024353 Da
  • ChemSpider ID620285

More details:

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

2-Furancarboxamide, N-(2-chlorophenyl)- [ACD/Index Name]
MFCD00453842
N-(2-Chlorophenyl)-2-furamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-2-furamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-2-furamid [German] [ACD/IUPAC Name]
58050-52-5 [RN]
Furan-2-carboxylic acid (2-chloro-phenyl)-amide
N-(2-chlorophenyl)-2-furylcarboxamide
N-(2-chlorophenyl)furan-2-carboxamide

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

BAS 00784658 [DBID]
BIM-0029439.P001 [DBID]
CBMicro_029489 [DBID]
ZINC00102773 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 244.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 101.9±21.8 °C
    Index of Refraction: 1.630
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.98
    ACD/KOC (pH 5.5): 765.04
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.97
    ACD/KOC (pH 7.4): 765.02
    Polar Surface Area: 42 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 163.1±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  799.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.330E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -7.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6698
   Biowin2 (Non-Linear Model)     :   0.6311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2431
   Biowin6 (MITI Non-Linear Model):   0.0859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8021
 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):  0.00399 Pa (2.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.000528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.0406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5447 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.5
      Log Koc:  2.513 

 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 = 0.765 (BCF = 5.825)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.653E+005  hours   (4.022E+004 days)
    Half-Life from Model Lake : 1.053E+007  hours   (4.388E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.00904         6.33         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement