ChemSpider 2D Image | 5-Isobutyl-2-methyl-4-(4-morpholinylmethyl)-3-furoic acid | C15H23NO4

5-Isobutyl-2-methyl-4-(4-morpholinylmethyl)-3-furoic acid

  • Molecular FormulaC15H23NO4
  • Average mass281.347 Da
  • Monoisotopic mass281.162720 Da
  • ChemSpider ID686365

More details:

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

2-Methyl-5-(2-methylpropyl)-4-[(morpholin-4-yl)methyl]furan-3-carboxylic acid
3-Furancarboxylic acid, 2-methyl-5-(2-methylpropyl)-4-(4-morpholinylmethyl)- [ACD/Index Name]
435341-87-0 [RN]
5-Isobutyl-2-methyl-4-(4-morpholinylmethyl)-3-furoesäure [German] [ACD/IUPAC Name]
5-Isobutyl-2-methyl-4-(4-morpholinylmethyl)-3-furoic acid [ACD/IUPAC Name]
5-Isobutyl-2-methyl-4-(morpholin-4-ylmethyl)-3-furoic acid
5-ISOBUTYL-2-METHYL-4-MORPHOLIN-4-YLMETHYL-FURAN-3-CARBOXYLIC ACID
Acide 5-isobutyl-2-méthyl-4-(4-morpholinylméthyl)-3-furoïque [French] [ACD/IUPAC Name]
2-METHYL-5-(2-METHYLPROPYL)-4-(MORPHOLIN-4-YLMETHYL)FURAN-3-CARBOXYLIC ACID
5-Isobutyl-2-methyl-4-(morpholinomethyl)furan-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3164/0133887 [DBID]
BAS 05239214 [DBID]
MFCD03198369 [DBID]
ZINC00281061 [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: 381.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 184.4±27.9 °C
Index of Refraction: 1.530
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.74
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 63 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 244.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  35.09
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2048.5 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 :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.832E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3472
   Biowin2 (Non-Linear Model)     :   0.0447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1278
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5364
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 13.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  6.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.5462 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.256 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.2
      Log Koc:  2.279 

 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: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.466E+008  hours   (3.528E+007 days)
    Half-Life from Model Lake : 9.236E+009  hours   (3.848E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       9.6e-006        0.942        1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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