ChemSpider 2D Image | (2-{(1S,2R,3aS,7aS)-2-Hydroxy-1-[(3S)-3-hydroxy-4,4-dimethyl-1,6-nonadiyn-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}ethoxy)acetic acid | C24H34O5

(2-{(1S,2R,3aS,7aS)-2-Hydroxy-1-[(3S)-3-hydroxy-4,4-dimethyl-1,6-nonadiyn-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}ethoxy)acetic acid

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID2340564

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2-{(1S,2R,3aS,7aS)-2-Hydroxy-1-[(3S)-3-hydroxy-4,4-dimethyl-1,6-nonadiin-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}ethoxy)essigsäure [German] [ACD/IUPAC Name]
(2-{(1S,2R,3aS,7aS)-2-Hydroxy-1-[(3S)-3-hydroxy-4,4-dimethyl-1,6-nonadiyn-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}ethoxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[2-[(1S,2R,3aS,7aS)-2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxy-4,4-dimethyl-1,6-nonadiyn-1-yl]-1H-inden-5-yl]ethoxy]- [ACD/Index Name]
Acide (2-{(1S,2R,3aS,7aS)-2-hydroxy-1-[(3S)-3-hydroxy-4,4-diméthyl-1,6-nonadiyn-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-indén-5-yl}éthoxy)acétique [French] [ACD/IUPAC Name]
140694-43-5 [RN]
Acetic acid, (2-(2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-(3-hydroxy-4,4-diemthyl-1,6-nonadiynyl)-1H-inden-5-yl)ethoxy)-, (1S-(1α(R*),2β,3aα,7aα))-
ACETIC ACID,[2-[(1S,2R,3AS,7AS)-2,3,3A,6,7,7A-HEXAHYDRO-2-HYDROXY-1-[(3S)-3-HYDROXY-4,4-DIMETHYL-1,6-NONADIYNYL]-1H-INDEN-5-YL]ETHOXY]-(9CI)

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

TY 11223 [DBID]
TY-11223 [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: 602.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 201.9±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 15.79
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 343.0±5.0 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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-014  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  2.162
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4148
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3999
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1465
 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):  3.56E-010 Pa (2.67E-012 mm Hg)
  Log Koa (Koawin est  ): 16.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+003 
       Octanol/air (Koa) model:  4.43E+003 
   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 = 183.2942 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.006001 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.372 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  75.11
      Log Koc:  1.876 

 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: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.419E+010  hours   (2.675E+009 days)
    Half-Life from Model Lake : 7.003E+011  hours   (2.918E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0336          0.439        1000       
   Water     21.7            360          1000       
   Soil      74.6            720          1000       
   Sediment  3.67            3.24e+003    0          
     Persistence Time: 528 hr

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