ChemSpider 2D Image | Methyl 3-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-2-thiophenecarboxylate | C14H17NO3S

Methyl 3-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-2-thiophenecarboxylate

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID2205895

More details:






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

2-Thiophenecarboxylic acid, 3-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-, methyl ester [ACD/Index Name]
3-[(Bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-2-thiophencarboxylat [German] [ACD/IUPAC Name]
489408-73-3 [RN]
methyl 3-(bicyclo[2.2.1]hept-2-ylcarbonylamino)thiophene-2-carboxylate
METHYL 3-(BICYCLO[2.2.1]HEPTANE-2-AMIDO)THIOPHENE-2-CARBOXYLATE
methyl 3-(bicyclo[2.2.1]heptane-2-carboxamido)thiophene-2-carboxylate
methyl 3-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]thiophene-2-carboxylate
MFCD01920524

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

MLS000088779 [DBID]
SMR000071920 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±24.6 °C
    Index of Refraction: 1.621
    Molar Refractivity: 74.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.22
    ACD/KOC (pH 5.5): 1173.00
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.22
    ACD/KOC (pH 7.4): 1173.00
    Polar Surface Area: 84 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 211.2±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) =  2.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  432.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.2E-008  (Modified Grain method)
        Subcooled liquid VP: 1.35E-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):  52.44
           log Kow used: 2.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  148.63 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.30E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.243E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.91  (KowWin est)
      Log Kaw used:  -9.027  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.937
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9989
       Biowin2 (Non-Linear Model)     :   0.9970
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6678  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8791  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4845
       Biowin6 (MITI Non-Linear Model):   0.1995
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1921
     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):  0.00018 Pa (1.35E-006 mm Hg)
      Log Koa (Koawin est  ): 11.937
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0167 
           Octanol/air (Koa) model:  0.212 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.376 
           Mackay model           :  0.571 
           Octanol/air (Koa) model:  0.944 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  32.5458 E-12 cm3/molecule-sec
          Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.944 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  408
          Log Koc:  2.611 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.670  days   
      Kb Half-Life at pH 7:       5.494  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.544 (BCF = 35)
           log Kow used: 2.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.255E+007  hours   (1.773E+006 days)
        Half-Life from Model Lake : 4.641E+008  hours   (1.934E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.99  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.88  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       0.000321        7.89         1000       
       Water     13.2            900          1000       
       Soil      86.5            1.8e+003     1000       
       Sediment  0.247           8.1e+003     0          
         Persistence Time: 1.76e+003 hr
    
    
    
    
                        

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