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ChemSpider 2D Image | 3-Phenyl-2-propyn-1-ol | C9H8O

3-Phenyl-2-propyn-1-ol

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID109731

More details:






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

1504-58-1 [RN]
2-Propyn-1-ol, 3-phenyl- [ACD/Index Name]
3-Phenyl-2-propin-1-ol [German] [ACD/IUPAC Name]
3-Phenyl-2-propyn-1-ol [ACD/IUPAC Name]
3-Phényl-2-propyn-1-ol [French] [ACD/IUPAC Name]
3-phenylprop-2-yn-1-ol
[1504-58-1] [RN]
108-40-7 [RN]
1-Hydroxymethyl-2-Phenylacetylene
1-Phenyl-1-Propyn-3-Ol
More...

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

MFCD00040914 [DBID]
589306_ALDRICH [DBID]
ZINC01765493 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 241.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 110.3±15.6 °C
Index of Refraction: 1.584
Molar Refractivity: 40.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.16
ACD/KOC (pH 5.5): 255.01
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.16
ACD/KOC (pH 7.4): 255.01
Polar Surface Area: 20 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 120.2±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00102  (Modified Grain method)
    Subcooled liquid VP: 0.0022 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):  2.083e+004
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10734 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.515E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -5.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9714
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0891  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5706
   Biowin6 (MITI Non-Linear Model):   0.6780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7359
 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):  0.293 Pa (0.0022 mm Hg)
  Log Koa (Koawin est  ): 7.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  4.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000369 
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.000362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4290 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.28
      Log Koc:  1.727 

 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 = -0.316 (BCF = 0.4826)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.321E+004  hours   (967.1 days)
    Half-Life from Model Lake : 2.533E+005  hours   (1.055E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.376           8.08         1000       
   Water     34.7            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0766          3.24e+003    0          
     Persistence Time: 500 hr




                    

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