ChemSpider 2D Image | 4-(3-Hydroxypropyl)phenol | C9H12O2

4-(3-Hydroxypropyl)phenol

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID74410

More details:






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

233-511-4 [EINECS]
3-(4-hydroxyphenyl)propanol
3-(p-Hydroxyphenyl)-1-propanol
4-(3-Hydroxypropyl)phenol [ACD/IUPAC Name]
4-(3-Hydroxypropyl)phenol [German] [ACD/IUPAC Name]
4-(3-Hydroxypropyl)phénol [French] [ACD/IUPAC Name]
Benzenepropanol, 4-hydroxy- [ACD/Index Name]
1-(4-Hydroxyphenyl)-3-propanol
10210-17-0 [RN]
1-Propanol, 3-(p-hydroxyphenyl)-
More...

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

197416_ALDRICH [DBID]
AI3-12108 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 311.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 154.4±15.5 °C
Index of Refraction: 1.565
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.95
ACD/KOC (pH 5.5): 124.76
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.94
ACD/KOC (pH 7.4): 124.50
Polar Surface Area: 40 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 134.7±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  4.104e+004
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0904e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-011  atm-m3/mole
   Group Method:   1.77E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0043
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5607
   Biowin6 (MITI Non-Linear Model):   0.6984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5980
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 10.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.00571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4659 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.29
      Log Koc:  1.936 

 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 = -0.135 (BCF = 0.7323)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.081E+007  hours   (1.7E+006 days)
    Half-Life from Model Lake : 4.452E+008  hours   (1.855E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000367        5.41         1000       
   Water     28.1            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 661 hr




                    

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