ChemSpider 2D Image | Propyl 4-[(2-methyl-3-furoyl)amino]benzoate | C16H17NO4

Propyl 4-[(2-methyl-3-furoyl)amino]benzoate

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID1619349

More details:






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

4-[(2-Méthyl-3-furoyl)amino]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2-methyl-3-furanyl)carbonyl]amino]-, propyl ester [ACD/Index Name]
Propyl 4-[(2-methyl-3-furoyl)amino]benzoate [ACD/IUPAC Name]
Propyl-4-[(2-methyl-3-furoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-[(2-Methyl-furan-3-carbonyl)-amino]-benzoic acid propyl ester
541523-91-5 [RN]
C16H17NO4
MFCD03365450
PROPYL 4-(2-METHYLFURAN-3-AMIDO)BENZOATE
propyl 4-[(2-methyl-3-furyl)carbonylamino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000113839 [DBID]
SMR000109729 [DBID]
ZINC02746669 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 355.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.6±26.5 °C
Index of Refraction: 1.577
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.69
ACD/KOC (pH 5.5): 1290.72
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.69
ACD/KOC (pH 7.4): 1290.71
Polar Surface Area: 69 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 238.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  7.802
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.656E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0498
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7991  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5177
   Biowin6 (MITI Non-Linear Model):   0.3704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5319
 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):  0.0001 Pa (7.53E-007 mm Hg)
  Log Koa (Koawin est  ): 13.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  2.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5620 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  518.8
      Log Koc:  2.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.249 (BCF = 177.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.486E+007  hours   (2.703E+006 days)
    Half-Life from Model Lake : 7.076E+008  hours   (2.948E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000275        4.88         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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