ChemSpider 2D Image | (4S,7S)-2,4,7,9-Tetramethyl-5-decyne-4,7-diol | C14H26O2

(4S,7S)-2,4,7,9-Tetramethyl-5-decyne-4,7-diol

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID5362256
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S,7S)-2,4,7,9-Tetramethyl-5-decin-4,7-diol [German] [ACD/IUPAC Name]
(4S,7S)-2,4,7,9-Tetramethyl-5-decyne-4,7-diol [ACD/IUPAC Name]
(4S,7S)-2,4,7,9-Tétraméthyl-5-décyne-4,7-diol [French] [ACD/IUPAC Name]
5-Decyne-4,7-diol, 2,4,7,9-tetramethyl-, (4S,7S)- [ACD/Index Name]
(4S,7S)-2,4,7,9-tetramethyldec-5-yne-4,7-diol
126-86-3 [RN]

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

ZINC01687072 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 252.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.9±6.0 kJ/mol
Flash Point: 97.3±13.0 °C
Index of Refraction: 1.480
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.27
ACD/KOC (pH 5.5): 942.00
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.27
ACD/KOC (pH 7.4): 942.00
Polar Surface Area: 40 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 238.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-005  (Modified Grain method)
    Subcooled liquid VP: 7.82E-005 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):  26.35
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1064.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2719
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1739
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5895
 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):  0.0104 Pa (7.82E-005 mm Hg)
  Log Koa (Koawin est  ): 8.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.00795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4862 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.29
      Log Koc:  1.328 

 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 = 2.079 (BCF = 119.9)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3612  hours   (150.5 days)
    Half-Life from Model Lake : 3.953E+004  hours   (1647 days)

 Removal In Wastewater Treatment:
    Total removal:              15.80  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.218           6.04         1000       
   Water     17.1            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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