ChemSpider 2D Image | 3-(1-Hydroxycyclohexyl)-2-propynoate | C9H11O3

3-(1-Hydroxycyclohexyl)-2-propynoate

  • Molecular FormulaC9H11O3
  • Average mass167.182 Da
  • Monoisotopic mass167.071365 Da
  • ChemSpider ID5537049
  • Charge - Charge


More details:






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

2-Propynoic acid, 3-(1-hydroxycyclohexyl)-, ion(1-) [ACD/Index Name]
3-(1-Hydroxycyclohexyl)-2-propynoate [ACD/IUPAC Name]
3-(1-Hydroxycyclohexyl)-2-propynoate [French] [ACD/IUPAC Name]
3-(1-Hydroxycyclohexyl)propiolat [German] [ACD/IUPAC Name]

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

ZINC04343264 [DBID]

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

Density:
Boiling Point: 349.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.7±6.0 kJ/mol
Flash Point: 179.1±18.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-006  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  5.562e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8818e+005 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 :   6.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -9.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5562
   Biowin2 (Non-Linear Model)     :   0.3870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8372  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5592
   Biowin6 (MITI Non-Linear Model):   0.5954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0886
 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):  0.00599 Pa (4.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0802 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.561 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): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+008  hours   (4.687E+006 days)
    Half-Life from Model Lake : 1.227E+009  hours   (5.113E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000152        11.1         1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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