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ChemSpider 2D Image | 16-Heptadecyne-1,2,4-triol | C17H32O3

16-Heptadecyne-1,2,4-triol

  • Molecular FormulaC17H32O3
  • Average mass284.434 Da
  • Monoisotopic mass284.235138 Da
  • ChemSpider ID2283375

More details:

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

16-Heptadecin-1,2,4-triol [German] [ACD/IUPAC Name]
16-Heptadecyne-1,2,4-triol [ACD/Index Name] [ACD/IUPAC Name]
16-Heptadécyne-1,2,4-triol [French] [ACD/IUPAC Name]
129099-96-3 [RN]
24607-05-4 [RN]
34524-38-4 [RN]
AVOCADYNE
heptadec-16-yne-1,2,4-triol

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

KBio2_000982 [DBID]
KBio2_003550 [DBID]
KBio2_006118 [DBID]
KBio3_002131 [DBID]
KBioGR_002512 [DBID]
KBioSS_000982 [DBID]
SPBio_000515 [DBID]
Spectrum_000502 [DBID]
Spectrum2_000528 [DBID]
Spectrum3_001136 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 443.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±6.0 kJ/mol
Flash Point: 198.6±17.8 °C
Index of Refraction: 1.493
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.76
ACD/KOC (pH 5.5): 1056.91
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.76
ACD/KOC (pH 7.4): 1056.91
Polar Surface Area: 61 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 286.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  8.874
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-008  atm-m3/mole
   Group Method:   8.10E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.172E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -5.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0883
   Biowin2 (Non-Linear Model)     :   0.9108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0505  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8257  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8904
   Biowin6 (MITI Non-Linear Model):   0.9376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2405
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 9.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  0.000871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.0651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6784 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.637 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554
      Log Koc:  2.744 

 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 = 2.213 (BCF = 163.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+004  hours   (991.5 days)
    Half-Life from Model Lake : 2.597E+005  hours   (1.082E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.368           5.27         1000       
   Water     22              360          1000       
   Soil      75.9            720          1000       
   Sediment  1.75            3.24e+003    0          
     Persistence Time: 527 hr

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