ChemSpider 2D Image | 4-{[3-(Methoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]amino}-4-oxobutanoic acid | C20H29NO5S

4-{[3-(Methoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]amino}-4-oxobutanoic acid

  • Molecular FormulaC20H29NO5S
  • Average mass395.513 Da
  • Monoisotopic mass395.176636 Da
  • ChemSpider ID3527903

More details:

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

4-{[3-(Methoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[3-(Methoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[3-(méthoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-décahydrocyclododéca[b]thiophén-2-yl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Cyclododeca[b]thiophene-3-carboxylic acid, 2-[(3-carboxy-1-oxopropyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydro-, 3-methyl ester [ACD/Index Name]
2-(3-Carboxy-propionylamino)-4,5,6,7,8,9,10,11,12,13-decahydro-1-thia-cyclopentacyclododecene-3-carboxylic acid methyl ester
3-{N-[3-(methoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[1,2-d]thiophen-2-yl]carbamoyl}propanoic acid
350998-70-8 [RN]
4-((3-(methoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino)-4-oxobutanoic acid
4-[(3-METHOXYCARBONYL-4,5,6,7,8,9,10,11,12,13-DECAHYDROCYCLODODECA[B]THIOPHEN-2-YL)AMINO]-4-OXOBUTANOIC ACID
4-{[3-(methoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thien-2-yl]amino}-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/14004750 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 648.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 346.1±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 808.73
    ACD/KOC (pH 5.5): 2036.04
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 12.84
    ACD/KOC (pH 7.4): 32.33
    Polar Surface Area: 121 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 330.8±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-010 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):  0.07805
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.394E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1256
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3327
   Biowin6 (MITI Non-Linear Model):   0.1296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6044
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  1.4E+006 
   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 =  76.9578 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  794.7
      Log Koc:  2.900 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.059E+012  hours   (4.411E+010 days)
    Half-Life from Model Lake : 1.155E+013  hours   (4.812E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       4.43e-005       3.34         1000       
   Water     5.94            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  31.9            8.1e+003     0          
     Persistence Time: 2.64e+003 hr

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