ChemSpider 2D Image | 4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carboxylic acid | C14H17NO2S

4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carboxylic acid

  • Molecular FormulaC14H17NO2S
  • Average mass263.355 Da
  • Monoisotopic mass263.097992 Da
  • ChemSpider ID4988566

More details:

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

4-(Cyclohexylmethyl)-4H-thieno[3,2-b]pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
4-(Cyclohexylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid [ACD/IUPAC Name]
4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carboxylic acid
4H-Thieno[3,2-b]pyrrole-5-carboxylic acid, 4-(cyclohexylmethyl)- [ACD/Index Name]
878667-98-2 [RN]
Acide 4-(cyclohexylméthyl)-4H-thiéno[3,2-b]pyrrole-5-carboxylique [French] [ACD/IUPAC Name]
4-Cyclohexylmethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
MFCD07788833 [MDL number]

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

ASN 09531513 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 465.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.4±23.2 °C
Index of Refraction: 1.682
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 452.22
ACD/KOC (pH 5.5): 1410.42
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 9.65
ACD/KOC (pH 7.4): 30.11
Polar Surface Area: 70 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 192.3±7.0 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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.9426
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7990
   Biowin2 (Non-Linear Model)     :   0.8444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4908
   Biowin6 (MITI Non-Linear Model):   0.3124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2807
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9360 E-12 cm3/molecule-sec
      Half-Life =     0.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3364
      Log Koc:  3.527 

 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: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.904E+006  hours   (7.934E+004 days)
    Half-Life from Model Lake : 2.077E+007  hours   (8.655E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00428         17.2         1000       
   Water     7.87            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  20.5            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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