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ChemSpider 2D Image | N-(5-Chloro-2,4-dimethoxyphenyl)tetrahydro-2-furancarboxamide | C13H16ClNO4

N-(5-Chloro-2,4-dimethoxyphenyl)tetrahydro-2-furancarboxamide

  • Molecular FormulaC13H16ClNO4
  • Average mass285.723 Da
  • Monoisotopic mass285.076782 Da
  • ChemSpider ID2210038

More details:

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

2-Furancarboxamide, N-(5-chloro-2,4-dimethoxyphenyl)tetrahydro- [ACD/Index Name]
N-(5-Chlor-2,4-dimethoxyphenyl)tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2,4-dimethoxyphenyl)tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
N-(5-Chloro-2,4-diméthoxyphényl)tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)oxolane-2-carboxamide
503563-94-8 [RN]
AC1MGJ5U
AGN-PC-0JXMJL
AKOS000643418
CHEMBL1309564
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/40949108 [DBID]
BAS 05290296 [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: 455.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.1±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.33
    ACD/KOC (pH 5.5): 289.90
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.33
    ACD/KOC (pH 7.4): 289.92
    Polar Surface Area: 57 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 218.3±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.97E-006 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):  382.6
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.002E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5557
   Biowin2 (Non-Linear Model)     :   0.6669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1820  (months      )
   Biowin4 (Primary Survey Model) :   3.6201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7059
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 13.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  3.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7944 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.42
      Log Koc:  1.351 

 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 = 0.733 (BCF = 5.405)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.613E+009  hours   (3.172E+008 days)
    Half-Life from Model Lake : 8.305E+010  hours   (3.46E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.55e-006       4.68         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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