ChemSpider 2D Image | Dimethyl 1-(tetrahydro-2-furanylmethyl)-4-(3-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C18H21NO5S

Dimethyl 1-(tetrahydro-2-furanylmethyl)-4-(3-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC18H21NO5S
  • Average mass363.428 Da
  • Monoisotopic mass363.114044 Da
  • ChemSpider ID2179916

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

1-(Tétrahydro-2-furanylméthyl)-4-(3-thiényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1-[(tetrahydro-2-furanyl)methyl]-4-(3-thienyl)-, dimethyl ester [ACD/Index Name]
Dimethyl 1-(tetrahydro-2-furanylmethyl)-4-(3-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 1-(tetrahydrofuran-2-ylmethyl)-4-(3-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
Dimethyl-1-(tetrahydro-2-furanylmethyl)-4-(3-thienyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-(Tetrahydro-furan-2-ylmethyl)-4-thiophen-3-yl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
1-(tetrahydrofurfuryl)-4-(3-thienyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
421571-35-9 [RN]
dimethyl 1-((tetrahydrofuran-2-yl)methyl)-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
dimethyl 1-(oxolan-2-ylmethyl)-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03364311 [DBID]
MLS000111356 [DBID]
SMR000107280 [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: 494.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.0±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.49
    ACD/KOC (pH 5.5): 456.86
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.51
    ACD/KOC (pH 7.4): 457.03
    Polar Surface Area: 93 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 282.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  16.42
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4905.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4249
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1208
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 15.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.5879 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  662
      Log Koc:  2.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.550 (BCF = 35.46)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.147E+010  hours   (3.395E+009 days)
    Half-Life from Model Lake : 8.888E+011  hours   (3.703E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       1.71e-007       1.44         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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