ChemSpider 2D Image | Ethyl 5-{[(5-tert-butyl-2-methyl-3-furoyl)amino]methyl}-2-furoate | C18H23NO5

Ethyl 5-{[(5-tert-butyl-2-methyl-3-furoyl)amino]methyl}-2-furoate

  • Molecular FormulaC18H23NO5
  • Average mass333.379 Da
  • Monoisotopic mass333.157623 Da
  • ChemSpider ID518768

More details:

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

2-Furancarboxylic acid, 5-[[[[5-(1,1-dimethylethyl)-2-methyl-3-furanyl]carbonyl]amino]methyl]-, ethyl ester [ACD/Index Name]
446054-19-9 [RN]
5-({[2-Méthyl-5-(2-méthyl-2-propanyl)-3-furoyl]amino}méthyl)-2-furoate d'éthyle [French] [ACD/IUPAC Name]
5-[[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]methyl]-2-furancarboxylic acid ethyl ester
Ethyl 5-({[2-methyl-5-(2-methyl-2-propanyl)-3-furoyl]amino}methyl)-2-furoate [ACD/IUPAC Name]
Ethyl 5-[[[[5-(1,1-dimethylethyl)-2-methyl-3-furanyl]carbonyl]amino]methyl]-2-furancarboxylate
Ethyl 5-{[(5-tert-butyl-2-methyl-3-furoyl)amino]methyl}-2-furoate
Ethyl-5-({[2-methyl-5-(2-methyl-2-propanyl)-3-furoyl]amino}methyl)-2-furoat [German] [ACD/IUPAC Name]
5-[[(5-tert-butyl-2-methyl-furan-3-carbonyl)-amino]-methyl]-furan-2-carboxylic acid ethyl ester
5-{[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2539/0108047 [DBID]
MLS000062320 [DBID]
SMR000071136 [DBID]
ZINC00135729 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.5±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.30
ACD/KOC (pH 5.5): 2413.68
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.29
ACD/KOC (pH 7.4): 2413.67
Polar Surface Area: 82 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 293.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  2.073
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3198
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8519
 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):  4.35E-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  9.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2649 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9024
      Log Koc:  3.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.895E-002  L/mol-sec
  Kb Half-Life at pH 8:      81.074  days   
  Kb Half-Life at pH 7:       2.220  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.524 (BCF = 334)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+008  hours   (4.679E+006 days)
    Half-Life from Model Lake : 1.225E+009  hours   (5.104E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000303        2.84         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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