ChemSpider 2D Image | (R)-furalaxyl | C17H19NO4

(R)-furalaxyl

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID16787687

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-furalaxyl
23956439 [Beilstein]
57764-08-6 [RN]
D-Alanine, N-(2,6-dimethylphenyl)-N-(2-furanylcarbonyl)-, methyl ester [ACD/Index Name]
Methyl N-(2,6-dimethylphenyl)-N-2-furoyl-D-alaninate [ACD/IUPAC Name]
Methyl-N-(2,6-dimethylphenyl)-N-2-furoyl-D-alaninat [German] [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-N-2-furoyl-D-alaninate de méthyle [French] [ACD/IUPAC Name]
T5OJ BVNR B1 F1&Y1&VO1 &&R Form [WLN]
(2S)-2-[(2,6-Dimethylphenyl)-(2-furyl-oxomethyl)amino]propanoic acid methyl ester
(2S)-2-[(2,6-Dimethylphenyl)-(furan-2-carbonyl)amino]propionic acid methyl ester
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.9±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.31
ACD/KOC (pH 5.5): 715.68
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.31
ACD/KOC (pH 7.4): 715.73
Polar Surface Area: 60 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 255.6±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) =  2.70
    Log Kow (Exper. database match) =  2.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-006  (Modified Grain method)
    MP  (exp database):  70 deg C
    VP  (exp database):  5.25E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 1.46E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.18
       log Kow used: 2.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  230 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.779 mg/L
    Wat Sol (Exper. database match) =  230.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.05E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (exp database)
  Log Kaw used:  -7.432  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0978
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3684
   Biowin6 (MITI Non-Linear Model):   0.1726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2011
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7007 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602
      Log Koc:  2.780 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.310 (BCF = 20.4)
       log Kow used: 2.61 (expkow database)

 Volatilization from Water:
    Henry LC:  9.05E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.123E+006  hours   (4.679E+004 days)
    Half-Life from Model Lake : 1.225E+007  hours   (5.105E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00723         4.37         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement