ChemSpider 2D Image | 2-Methoxyethyl 4-(2-furoylamino)benzoate | C15H15NO5

2-Methoxyethyl 4-(2-furoylamino)benzoate

  • Molecular FormulaC15H15NO5
  • Average mass289.283 Da
  • Monoisotopic mass289.095032 Da
  • ChemSpider ID1305578

More details:

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

2-Methoxyethyl 4-(2-furoylamino)benzoate [ACD/IUPAC Name]
2-Methoxyethyl-4-(2-furoylamino)benzoat [German] [ACD/IUPAC Name]
4-(2-Furoylamino)benzoate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-furanylcarbonyl)amino]-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 4-(2-furylcarbonylamino)benzoate
2-methoxyethyl 4-(furan-2-amido)benzoate
2-methoxyethyl 4-[(furan-2-ylcarbonyl)amino]benzoate
4-((FURAN-2-CARBONYL)-AMINO)-BENZOIC ACID 2-METHOXY-ETHYL ESTER
4-[(Furan-2-carbonyl)-amino]-benzoic acid 2-methoxy-ethyl ester

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

BAS 01262439 [DBID]
ZINC01891362 [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: 332.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.0±23.7 °C
Index of Refraction: 1.579
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.84
ACD/KOC (pH 5.5): 376.42
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.84
ACD/KOC (pH 7.4): 376.42
Polar Surface Area: 78 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 228.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  429.4
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1467.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6468
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4801
   Biowin6 (MITI Non-Linear Model):   0.2929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5128
 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):  9.79E-005 Pa (7.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6088 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.49
      Log Koc:  1.498 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.211E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.249  days   
  Kb Half-Life at pH 7:       1.814  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.669 (BCF = 4.667)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.162E+009  hours   (3.401E+008 days)
    Half-Life from Model Lake : 8.904E+010  hours   (3.71E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.18e-006       5.07         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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