ChemSpider 2D Image | 5-{2-[(6-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}-5-oxopentanoic acid | C18H26N2O4S

5-{2-[(6-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}-5-oxopentanoic acid

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID3387258

More details:






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

5-(2-{[6-(2-Methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]carbonyl}hydrazino)-5-oxopentanoic acid [ACD/IUPAC Name]
5-(2-{[6-(2-Methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]carbonyl}hydrazino)-5-oxopentansäure [German] [ACD/IUPAC Name]
5-{2-[(6-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)carbonyl]hydrazino}-5-oxopentanoic acid
Acide 5-(2-{[6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-3-yl]carbonyl}hydrazino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, mono[2-[[6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-3-yl]carbonyl]hydrazide] [ACD/Index Name]
4-(N-{[6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl]carbonylamino}carbamoyl)butanoic acid
438230-32-1 [RN]
5-(2-(6-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonyl)hydrazinyl)-5-oxopentanoic acid
5-[2-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)hydrazinyl]-5-oxopentanoic acid
5-[2-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]hydrazinyl]-5-oxopentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924795 [DBID]
MLS000705215 [DBID]
SMR000231356 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 17.03
ACD/KOC (pH 5.5): 142.13
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 124 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 298.9±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.31E-011 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):  15.1
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.343E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4618
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2750
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1338
 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):  7.08E-009 Pa (5.31E-011 mm Hg)
  Log Koa (Koawin est  ): 16.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  424 
       Octanol/air (Koa) model:  1.06E+004 
   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 = 146.5990 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1920
      Log Koc:  3.283 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+012  hours   (9.473E+010 days)
    Half-Life from Model Lake :  2.48E+013  hours   (1.033E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000114        1.18         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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