ChemSpider 2D Image | ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H-cyclonona[b]thiophene-3-carboxylate | C14H21NO2S

ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H-cyclonona[b]thiophene-3-carboxylate

  • Molecular FormulaC14H21NO2S
  • Average mass267.387 Da
  • Monoisotopic mass267.129303 Da
  • ChemSpider ID736506

More details:






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

2-Amino-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
438230-65-0 [RN]
4H-Cyclonona[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8,9,10-hexahydro-, ethyl ester [ACD/Index Name]
ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H-cyclonona[b]thiophene-3-carboxylate
Ethyl 2-amino-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-3-carboxylic acid ethyl ester
AC1LHS5N
AGN-PC-0JWW0S
ALBB-001970
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41172032 [DBID]
MFCD03075348 [DBID]
ZINC00373725 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 444.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.5±28.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3088.04
    ACD/KOC (pH 5.5): 10952.38
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3088.07
    ACD/KOC (pH 7.4): 10952.48
    Polar Surface Area: 81 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 235.6±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) =  4.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  386.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
        Subcooled liquid VP: 1.76E-005 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):  1.98
           log Kow used: 4.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  110.56 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.150E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.66  (KowWin est)
      Log Kaw used:  -6.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.756
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6700
       Biowin2 (Non-Linear Model)     :   0.9268
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4638  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4455  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1398
       Biowin6 (MITI Non-Linear Model):   0.0697
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1671
     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):  0.00235 Pa (1.76E-005 mm Hg)
      Log Koa (Koawin est  ): 10.756
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00128 
           Octanol/air (Koa) model:  0.014 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0441 
           Mackay model           :  0.0928 
           Octanol/air (Koa) model:  0.528 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 211.0246 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.608 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1523
          Log Koc:  3.183 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.888 (BCF = 773.3)
           log Kow used: 4.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.885E+004  hours   (2035 days)
        Half-Life from Model Lake :  5.33E+005  hours   (2.221E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              64.10  percent
        Total biodegradation:        0.58  percent
        Total sludge adsorption:    63.52  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       0.0345          1.22         1000       
       Water     13.1            900          1000       
       Soil      72.7            1.8e+003     1000       
       Sediment  14.1            8.1e+003     0          
         Persistence Time: 1.38e+003 hr
    
    
    
    
                        

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