ChemSpider 2D Image | 5-tert-Butyl-2-[(diethylamino)methyl]-3-furoic acid | C14H23NO3

5-tert-Butyl-2-[(diethylamino)methyl]-3-furoic acid

  • Molecular FormulaC14H23NO3
  • Average mass253.337 Da
  • Monoisotopic mass253.167801 Da
  • ChemSpider ID523779

More details:

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

2-[(Diethylamino)methyl]-5-(2-methyl-2-propanyl)-3-furoesäure [German] [ACD/IUPAC Name]
2-[(Diethylamino)methyl]-5-(2-methyl-2-propanyl)-3-furoic acid [ACD/IUPAC Name]
3-Furancarboxylic acid, 2-[(diethylamino)methyl]-5-(1,1-dimethylethyl)- [ACD/Index Name]
436100-02-6 [RN]
5-tert-Butyl-2-[(diethylamino)methyl]-3-furoic acid
5-tert-butyl-2-[(diethylamino)methyl]furan-3-carboxylic acid
5-tert-Butyl-2-diethylaminomethyl-furan-3-carboxylic acid
Acide 2-[(diéthylamino)méthyl]-5-(2-méthyl-2-propanyl)-3-furoïque [French] [ACD/IUPAC Name]
445464-43-7 [RN]
5-(tert-Butyl)-2-((diethylamino)methyl)furan-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2736/0116206 [DBID]
BAS 05235259 [DBID]
EU-0053172 [DBID]
MFCD03175182 [DBID]
ZINC00054310 [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: 333.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 155.2±27.9 °C
Index of Refraction: 1.501
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.48
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.55
Polar Surface Area: 54 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 241.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  10.81
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.13 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 :   2.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -7.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4146
   Biowin2 (Non-Linear Model)     :   0.1079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.1380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7561
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 11.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0712 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  808.6
      Log Koc:  2.908 

 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: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.464E+006  hours   (1.443E+005 days)
    Half-Life from Model Lake : 3.779E+007  hours   (1.575E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00193         2.09         1000       
   Water     11.2            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.04            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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