ChemSpider 2D Image | Naftidrofuryl | C24H33NO3

Naftidrofuryl

  • Molecular FormulaC24H33NO3
  • Average mass383.524 Da
  • Monoisotopic mass383.246033 Da
  • ChemSpider ID4264

More details:

Featured data source
The Merck Index Online

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

2-(Diethylamino)ethyl 3-(1-naphthyl)-2-(tetrahydro-2-furanylmethyl)propanoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl 3-(1-naphthyl)-2-(tetrahydrofuran-2-ylmethyl)propanoate
2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-(tetrahydrofuran-2-ylmethyl)propanoate
2-(diethylamino)ethyl 3-naphthalen-1-yl-2-(tetrahydrofuran-2-ylmethyl)propanoate
2-(Diethylamino)ethyl-3-(1-naphthyl)-2-(tetrahydro-2-furanylmethyl)propanoat [German] [ACD/IUPAC Name]
250-572-2 [EINECS]
2-Furanpropanoic acid, tetrahydro-α-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester
2-Furanpropanoic acid, tetrahydro-α-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester [ACD/Index Name]
2-Furanpropionic acid, tetrahydro-α-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester
3-(1-Naphtyl)-2-(tétrahydro-2-furanylméthyl)propanoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2177 [DBID]
42H8PQ0NMJ [DBID]
LS 121 [DBID]
UNII:42H8PQ0NMJ [DBID]
AIDS156166 [DBID]
AIDS-156166 [DBID]
BRN 1296059 [DBID]
DivK1c_000338 [DBID]
EU-1806 [DBID]
KBio1_000338 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Ester; Drug; Synthetic Compound Toxin, Toxin-Target Database T3D2474
  • Gas Chromatography

    • Retention Index (Kovats):

      2921 (estimated with error: 89) NIST Spectra mainlib_159231, replib_248878
      2786 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 31329574; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.3±23.2 °C
Index of Refraction: 1.556
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 7.87
ACD/KOC (pH 5.5): 21.31
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 126.51
ACD/KOC (pH 7.4): 342.70
Polar Surface Area: 39 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 355.3±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-009  (Modified Grain method)
    BP  (exp database):  190 @ 0.5 mm Hg deg C
    Subcooled liquid VP: 1.64E-007 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):  1.029
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-012  atm-m3/mole
   Group Method:   3.01E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2412
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1535  (months      )
   Biowin4 (Primary Survey Model) :   3.1571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1022
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6296
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 15.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7946 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.243E+004
      Log Koc:  4.966 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.315E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.488  years  
  Kb Half-Life at pH 7:      94.884  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.433 (BCF = 2707)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.667E+008  hours   (1.111E+007 days)
    Half-Life from Model Lake : 2.909E+009  hours   (1.212E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000109        1.49         1000       
   Water     4.61            1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

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