ChemSpider 2D Image | (2E)-4-[(3-Carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino]-4-oxo-2-butenoic acid | C19H26N2O4S

(2E)-4-[(3-Carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino]-4-oxo-2-butenoic acid

  • Molecular FormulaC19H26N2O4S
  • Average mass378.486 Da
  • Monoisotopic mass378.161316 Da
  • ChemSpider ID4729474

  • Double-bond stereo - Double-bond stereo

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

(2E)-4-[(3-Carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(3-Carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[3-(aminocarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thien-2-yl]amino]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-décahydrocyclododéca[b]thiophén-2-yl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-4-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
(E)-4-((3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino)-4-oxobut-2-enoic acid
(E)-4-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
3-(3-Carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydro-1-thia-cyclopentacyclododecen-2-ylcarbamoyl)-acrylic acid
4-{[3-(aminocarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thien-2-yl]amino}-4-oxo-2-butenoic acid
444937-41-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15611376 [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: 592.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 312.0±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 2.23
    ACD/KOC (pH 5.5): 10.61
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.05
    Polar Surface Area: 138 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 305.2±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-015  (Modified Grain method)
    Subcooled liquid VP: 3.68E-012 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):  0.1729
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -14.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1697
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4636
 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):  4.91E-010 Pa (3.68E-012 mm Hg)
  Log Koa (Koawin est  ): 20.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+003 
       Octanol/air (Koa) model:  2.9E+007 
   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 = 223.0310 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.9620 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  528.5
      Log Koc:  2.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.083E+013  hours   (1.701E+012 days)
    Half-Life from Model Lake : 4.454E+014  hours   (1.856E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       7.92e-005       1.15         1000       
   Water     7.48            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  22.6            8.1e+003     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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