ChemSpider 2D Image | 5-tert-Butyl-2-(morpholin-4-ylmethyl)-3-furoic acid | C14H21NO4

5-tert-Butyl-2-(morpholin-4-ylmethyl)-3-furoic acid

  • Molecular FormulaC14H21NO4
  • Average mass267.321 Da
  • Monoisotopic mass267.147064 Da
  • ChemSpider ID486716

More details:

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

362002-03-7 [RN]
3-Furancarboxylic acid, 5-(1,1-dimethylethyl)-2-(4-morpholinylmethyl)- [ACD/Index Name]
5-(2-Methyl-2-propanyl)-2-(4-morpholinylmethyl)-3-furoesäure [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-2-(4-morpholinylmethyl)-3-furoic acid [ACD/IUPAC Name]
5-tert-Butyl-2-(morpholin-4-ylmethyl)-3-furoic acid
5-tert-butyl-2-(morpholin-4-ylmethyl)furan-3-carboxylic acid
5-TERT-BUTYL-2-[(MORPHOLIN-4-YL)METHYL]FURAN-3-CARBOXYLIC ACID
Acide 5-(2-méthyl-2-propanyl)-2-(4-morpholinylméthyl)-3-furoïque [French] [ACD/IUPAC Name]
5-(tert-butyl)-2-(morpholin-4-ylmethyl)furan-3-carboxylic acid
5-(tert-butyl)-2-(morpholinomethyl)furan-3-carboxylic acid
More...

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

A2465/0104655 [DBID]
BAS 02807003 [DBID]
MFCD02233247 [DBID]
ZINC00035033 [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: 376.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 181.3±27.9 °C
Index of Refraction: 1.527
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 228.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  133.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9582.9 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 :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0606
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2207  (months      )
   Biowin4 (Primary Survey Model) :   3.0186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3107
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3862
 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):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 12.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  1.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.1832 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.13
      Log Koc:  1.955 

 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: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.117E+008  hours   (3.799E+007 days)
    Half-Life from Model Lake : 9.946E+009  hours   (4.144E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       6.22e-006       1.42         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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