ChemSpider 2D Image | Ethyl 4-(2-furoylamino)benzoate | C14H13NO4

Ethyl 4-(2-furoylamino)benzoate

  • Molecular FormulaC14H13NO4
  • Average mass259.257 Da
  • Monoisotopic mass259.084473 Da
  • ChemSpider ID620275

More details:

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

4-(2-Furoylamino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-furanylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(2-furoylamino)benzoate [ACD/IUPAC Name]
Ethyl-4-(2-furoylamino)benzoat [German] [ACD/IUPAC Name]
MFCD00429693 [MDL number]
300814-13-5 [RN]
4-[(Furan-2-carbonyl)-amino]-benzoic acid ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-(2-furylcarbonylamino)benzoate
ethyl 4-(furan-2-amido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00329201 [DBID]
CBDivE_000394 [DBID]
TimTec1_000986 [DBID]
ZINC00102750 [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: 317.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 145.6±22.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.45
    ACD/KOC (pH 5.5): 671.19
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.45
    ACD/KOC (pH 7.4): 671.18
    Polar Surface Area: 69 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 205.5±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  141.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-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:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0084
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5185
   Biowin6 (MITI Non-Linear Model):   0.4165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2815
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 11.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5949 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.1
      Log Koc:  2.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.258 (BCF = 18.13)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.065E+007  hours   (3.777E+006 days)
    Half-Life from Model Lake : 9.889E+008  hours   (4.12E+007 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       0.000117        6.03         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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