ChemSpider 2D Image | 5-(3,3-dimethylbut-1-ynyl)-2,2,8,8-tetramethylnona-3,6-diyn-5-ol | C19H28O

5-(3,3-dimethylbut-1-ynyl)-2,2,8,8-tetramethylnona-3,6-diyn-5-ol

  • Molecular FormulaC19H28O
  • Average mass272.425 Da
  • Monoisotopic mass272.214020 Da
  • ChemSpider ID2081594

More details:

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

3,6-Nonadiyn-5-ol, 5-(3,3-dimethyl-1-butyn-1-yl)-2,2,8,8-tetramethyl- [ACD/Index Name]
5-(3,3-Dimethyl-1-butin-1-yl)-2,2,8,8-tetramethyl-3,6-nonadiin-5-ol [German] [ACD/IUPAC Name]
5-(3,3-Dimethyl-1-butyn-1-yl)-2,2,8,8-tetramethyl-3,6-nonadiyn-5-ol [ACD/IUPAC Name]
5-(3,3-Diméthyl-1-butyn-1-yl)-2,2,8,8-tétraméthyl-3,6-nonadiyn-5-ol [French] [ACD/IUPAC Name]
5-(3,3-dimethylbut-1-ynyl)-2,2,8,8-tetramethylnona-3,6-diyn-5-ol

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

CDS1_000066 [DBID]
DivK1c_001106 [DBID]
Maybridge1_002354 [DBID]
ZINC04321932 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 384.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.2±6.0 kJ/mol
Flash Point: 165.9±20.9 °C
Index of Refraction: 1.502
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15563.53
ACD/KOC (pH 5.5): 34848.68
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14528.79
ACD/KOC (pH 7.4): 32531.77
Polar Surface Area: 20 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 289.8±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.9143
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4395 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 :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1179
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2170
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.0234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6455 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.009000 E-17 cm3/molecule-sec
      Half-Life =   127.333 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4878
      Log Koc:  3.688 

 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 = 3.625 (BCF = 4217)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9033  hours   (376.4 days)
    Half-Life from Model Lake : 9.868E+004  hours   (4112 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0163          3.1          1000       
   Water     2.36            4.32e+003    1000       
   Soil      57              8.64e+003    1000       
   Sediment  40.6            3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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