ChemSpider 2D Image | Diethyl 2-amino-5-methyl-3,4-furandicarboxylate | C11H15NO5

Diethyl 2-amino-5-methyl-3,4-furandicarboxylate

  • Molecular FormulaC11H15NO5
  • Average mass241.240 Da
  • Monoisotopic mass241.095016 Da
  • ChemSpider ID1838760

More details:

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

2-Amino-5-méthyl-3,4-furanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,4-Furandicarboxylic acid, 2-amino-5-methyl-, diethyl ester [ACD/Index Name]
91248-60-1 [RN]
Diethyl 2-amino-5-methyl-3,4-furandicarboxylate [ACD/IUPAC Name]
diethyl 2-amino-5-methylfuran-3,4-dicarboxylate
Diethyl-2-amino-5-methyl-3,4-furandicarboxylat [German] [ACD/IUPAC Name]
(3S)-3-Amino-N-cyclopropyl-2-hydroxyhexanamide [ACD/IUPAC Name]
[91248-60-1] [RN]
2-Amino-5-methyl-furan-3,4-dicarboxylic acid diethyl ester
3,4-diethyl 2-amino-5-methylfuran-3,4-dicarboxylate
More...

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

ZINC03346484 [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: 326.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.1±26.5 °C
Index of Refraction: 1.517
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.08
ACD/KOC (pH 5.5): 589.37
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.08
ACD/KOC (pH 7.4): 589.37
Polar Surface Area: 92 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 199.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000183  (Modified Grain method)
    Subcooled liquid VP: 0.000529 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):  1040
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29980 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.586E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -8.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8020
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6653
   Biowin6 (MITI Non-Linear Model):   0.6064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4230
 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):  0.0705 Pa (0.000529 mm Hg)
  Log Koa (Koawin est  ): 9.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00153 
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4594 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.24
      Log Koc:  1.495 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.898E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.580  days   
  Kb Half-Life at pH 7:     205.803  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.567 (BCF = 3.691)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.944E+006  hours   (2.477E+005 days)
    Half-Life from Model Lake : 6.484E+007  hours   (2.702E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00164         1.26         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement