ChemSpider 2D Image | namirotene | C17H18O2S

namirotene

  • Molecular FormulaC17H18O2S
  • Average mass286.389 Da
  • Monoisotopic mass286.102753 Da
  • ChemSpider ID4940727

  • Double-bond stereo - Double-bond stereo

More details:

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

101506-83-6 [RN]
1FG8FGL0YI
4-((1E)-2-(5-Isopropyl-2-thienyl)-1-propen-1-yl)benzoic Acid
4-[(1E)-2-(5-Isopropyl-2-thienyl)-1-propen-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(1E)-2-(5-Isopropyl-2-thienyl)-1-propen-1-yl]benzoic acid [ACD/IUPAC Name]
4-[(1E)-2-(5-Isopropyl-2-thienyl)prop-1-en-1-yl]benzoic acid
Acide 4-[(1E)-2-(5-isopropyl-2-thiényl)-1-propén-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1E)-2-[5-(1-methylethyl)-2-thienyl]-1-propen-1-yl]- [ACD/Index Name]
namirotene [INN]
namirotène [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6949 [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: 431.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 214.5±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 330.56
ACD/KOC (pH 5.5): 949.62
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 8.91
ACD/KOC (pH 7.4): 25.59
Polar Surface Area: 66 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 244.6±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-008  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.07053
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.750E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -6.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8427
   Biowin2 (Non-Linear Model)     :   0.8745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2841
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1355
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7659 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8076
      Log Koc:  3.907 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.405E+005  hours   (1.002E+004 days)
    Half-Life from Model Lake : 2.624E+006  hours   (1.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0025          0.156        1000       
   Water     3.21            900          1000       
   Soil      34.1            1.8e+003     1000       
   Sediment  62.7            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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