ChemSpider 2D Image | Etarotene | C25H32O2S

Etarotene

  • Molecular FormulaC25H32O2S
  • Average mass396.585 Da
  • Monoisotopic mass396.212311 Da
  • ChemSpider ID4940229

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1,2,3,4-Tetrahydro-6-(2-(4-(ethylsulfonyl)phenyl)-1-methylethenyl)-1,1,4,4-tetramethylnaphthalene
(E)-6-(2-(4-(ethylsulfonyl)phenyl)-1-methylethenyl)-1,2,3,4-tetrahydro-1,1,4,4-tetramethylnaphthalene
6-{(1E)-1-[4-(Éthylsulfonyl)phényl]-1-propén-2-yl}-1,1,4,4-tétraméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
6-{(1E)-1-[4-(Ethylsulfonyl)phenyl]-1-propen-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
6-{(1E)-1-[4-(Ethylsulfonyl)phenyl]-1-propen-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
87719-32-2 [RN]
Etarotene
Naphthalene, 6-[(E)-2-[4-(ethylsulfonyl)phenyl]-1-methylethenyl]-1,2,3,4-tetrahydro-1,1,4,4-tetramethyl- [ACD/Index Name]
PD3817FE9N
6-((E)-p-(Ethylsulfonyl)-α-methylstyryl)-1,2,3,4-tetrahydronaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6737 [DBID]
BRN 5132827 [DBID]
CCRIS 5451 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 309.0±22.8 °C
Index of Refraction: 1.543
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 111361.80
ACD/KOC (pH 5.5): 142571.34
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 111361.80
ACD/KOC (pH 7.4): 142571.34
Polar Surface Area: 43 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 374.4±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.8E-008 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):  0.0008666
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.167E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -3.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1909
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8985  (months      )
   Biowin4 (Primary Survey Model) :   2.9687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1835
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1997
 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):  7.73E-006 Pa (5.8E-008 mm Hg)
  Log Koa (Koawin est  ): 11.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  0.037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.3721 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.430 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.529999 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.976 Min
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.009E+006
      Log Koc:  6.303 

 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 = 3.861 (BCF = 7268)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      148.7  hours   (6.196 days)
    Half-Life from Model Lake :       1789  hours   (74.55 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00295         0.29         1000       
   Water     1.43            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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