ChemSpider 2D Image | MFCD01530527 | C15H15NO4

MFCD01530527

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID633422

More details:

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

4-(2-Furoylamino)benzoate d'isopropyle [French] [ACD/IUPAC Name]
4-[[2-furanyl(oxo)methyl]amino]benzoic acid propan-2-yl ester
Benzoic acid, 4-[(2-furanylcarbonyl)amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-(2-furoylamino)benzoate [ACD/IUPAC Name]
Isopropyl-4-(2-furoylamino)benzoat [German] [ACD/IUPAC Name]
MFCD01530527
4-[(Furan-2-carbonyl)-amino]-benzoic acid isopropyl ester
methylethyl 4-(2-furylcarbonylamino)benzoate
propan-2-yl 4-(furan-2-amido)benzoate
propan-2-yl 4-[(furan-2-ylcarbonyl)amino]benzoate

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

AE-641/40777682 [DBID]
BAS 02140434 [DBID]
MLS000528149 [DBID]
SMR000120723 [DBID]
ZINC00132642 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 327.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.0±22.3 °C
Index of Refraction: 1.581
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.42
ACD/KOC (pH 5.5): 1015.84
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.42
ACD/KOC (pH 7.4): 1015.83
Polar Surface Area: 69 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 222.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  51.8
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.603E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0018
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3771
   Biowin6 (MITI Non-Linear Model):   0.2224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5529
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6768 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263
      Log Koc:  2.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.178E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.992  days   
  Kb Half-Life at pH 7:       5.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.580 (BCF = 38.02)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.014E+007  hours   (2.922E+006 days)
    Half-Life from Model Lake : 7.651E+008  hours   (3.188E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000158        4.97         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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