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ChemSpider 2D Image | 1-Naphthyl 5-(2-chlorophenyl)-2-furoate | C21H13ClO3

1-Naphthyl 5-(2-chlorophenyl)-2-furoate

  • Molecular FormulaC21H13ClO3
  • Average mass348.779 Da
  • Monoisotopic mass348.055328 Da
  • ChemSpider ID732441

More details:

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

1-Naphthyl 5-(2-chlorophenyl)-2-furoate [ACD/IUPAC Name]
1-Naphthyl-5-(2-chlorphenyl)-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-(2-chlorophenyl)-, 1-naphthalenyl ester [ACD/Index Name]
5-(2-Chlorophényl)-2-furoate de 1-naphtyle [French] [ACD/IUPAC Name]
199457-69-7 [RN]
AC1LHIAB
AGN-PC-0JWTGD
MCULE-2344551442
MolPort-002-830-034
naphthalen-1-yl 5-(2-chlorophenyl)furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-668/13441025 [DBID]
ZINC00365930 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.5±27.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9374.02
    ACD/KOC (pH 5.5): 24249.02
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9374.02
    ACD/KOC (pH 7.4): 24249.02
    Polar Surface Area: 39 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 267.0±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-007 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):  0.07721
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -5.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.5299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6349
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.0475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5217 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.49E+005
      Log Koc:  5.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.069E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.502  days   
  Kb Half-Life at pH 7:      75.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.729 (BCF = 5353)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+004  hours   (640.9 days)
    Half-Life from Model Lake : 1.679E+005  hours   (6998 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.0631          3.64         1000       
   Water     5.23            900          1000       
   Soil      42.4            1.8e+003     1000       
   Sediment  52.4            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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