ChemSpider 2D Image | Propyl 2-(2-furoylamino)-4-(1-naphthyl)-3-thiophenecarboxylate | C23H19NO4S

Propyl 2-(2-furoylamino)-4-(1-naphthyl)-3-thiophenecarboxylate

  • Molecular FormulaC23H19NO4S
  • Average mass405.466 Da
  • Monoisotopic mass405.103485 Da
  • ChemSpider ID1388700

More details:

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

2-(2-Furoylamino)-4-(1-naphtyl)-3-thiophènecarboxylate de propyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-furanylcarbonyl)amino]-4-(1-naphthalenyl)-, propyl ester [ACD/Index Name]
Propyl 2-(2-furoylamino)-4-(1-naphthyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
propyl 2-[(furan-2-ylcarbonyl)amino]-4-(naphthalen-1-yl)thiophene-3-carboxylate
Propyl-2-(2-furoylamino)-4-(1-naphthyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
445014-93-7 [RN]
AC1LWTK7
AGN-PC-0K8WTG
AKOS003368219
MCULE-7405530023
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40725818 [DBID]
ZINC02103029 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.7±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.54
    ACD/LogD (pH 5.5): 5.75
    ACD/BCF (pH 5.5): 13906.52
    ACD/KOC (pH 5.5): 32159.09
    ACD/LogD (pH 7.4): 5.75
    ACD/BCF (pH 7.4): 13906.25
    ACD/KOC (pH 7.4): 32158.45
    Polar Surface Area: 97 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 310.9±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.21E-011 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):  0.06934
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -11.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9388
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1659
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6373
 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):  6.95E-009 Pa (5.21E-011 mm Hg)
  Log Koa (Koawin est  ): 17.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  432 
       Octanol/air (Koa) model:  2.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3978 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.591E+004
      Log Koc:  4.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.458 (BCF = 2868)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+010  hours   (8.71E+008 days)
    Half-Life from Model Lake :  2.28E+011  hours   (9.501E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00793         3.19         1000       
   Water     6.2             900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  32.6            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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