ChemSpider 2D Image | 4-[(Diethylamino)methyl]-5-isobutyl-2-methyl-3-furoic acid | C15H25NO3

4-[(Diethylamino)methyl]-5-isobutyl-2-methyl-3-furoic acid

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID672608

More details:

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

3-Furancarboxylic acid, 4-[(diethylamino)methyl]-2-methyl-5-(2-methylpropyl)- [ACD/Index Name]
4-[(DIETHYLAMINO)METHYL]-2-METHYL-5-(2-METHYLPROPYL)FURAN-3-CARBOXYLIC ACID
4-[(Diethylamino)methyl]-5-isobutyl-2-methyl-3-furoesäure [German] [ACD/IUPAC Name]
4-[(Diethylamino)methyl]-5-isobutyl-2-methyl-3-furoic acid [ACD/IUPAC Name]
435341-96-1 [RN]
4-DIETHYLAMINOMETHYL-5-ISOBUTYL-2-METHYL-FURAN-3-CARBOXYLIC ACID
Acide 4-[(diéthylamino)méthyl]-5-isobutyl-2-méthyl-3-furoïque [French] [ACD/IUPAC Name]
4-((Diethylamino)methyl)-5-isobutyl-2-methylfuran-3-carboxylic acid
4-[(DIETHYLAMMONIO)METHYL]-2-METHYL-5-(2-METHYLPROPYL)FURAN-3-CARBOXYLATE
4-[(DIETHYLAZANIUMYL)METHYL]-2-METHYL-5-(2-METHYLPROPYL)FURAN-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05242553 [DBID]
CCRIS 4693 [DBID]
MFCD03198366 [DBID]
TimTec1_007286 [DBID]
ZINC00249528 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 160.0±27.9 °C
Index of Refraction: 1.506
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 10.23
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 10.53
Polar Surface Area: 54 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 256.8±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    Subcooled liquid VP: 4.63E-005 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):  2.856
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.718E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -7.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.6378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1887
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9063
 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):  0.00617 Pa (4.63E-005 mm Hg)
  Log Koa (Koawin est  ): 12.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  0.597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4342 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1706
      Log Koc:  3.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.223E+006  hours   (1.343E+005 days)
    Half-Life from Model Lake : 3.516E+007  hours   (1.465E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.002           1.19         1000       
   Water     10.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.22            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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