ChemSpider 2D Image | 1-Hydroxypyrene | C16H10O

1-Hydroxypyrene

  • Molecular FormulaC16H10O
  • Average mass218.250 Da
  • Monoisotopic mass218.073166 Da
  • ChemSpider ID20100

More details:






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

1-Hydroxypyrene [Wiki]
1-Pyrenol [ACD/Index Name] [ACD/IUPAC Name]
1-Pyrenol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Pyrénol [French] [ACD/IUPAC Name]
5315-79-7 [RN]
N2H6O5V707
Pyren-1-ol
1,5-dihydropyren-1-ol
1-Hydroxy pyrene
1-Hydroxy-pyrene
More...

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

361518_ALDRICH [DBID]
c0851 [DBID]
C14519 [DBID]
CCRIS 4693 [DBID]
NSC 30968 [DBID]
NSC30968 [DBID]
ZINC01661473 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 437.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 213.0±12.0 °C
Index of Refraction: 1.895
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1424.78
ACD/KOC (pH 5.5): 6295.58
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1410.86
ACD/KOC (pH 7.4): 6234.08
Polar Surface Area: 20 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 160.4±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-008  (Modified Grain method)
    MP  (exp database):  180 deg C
    VP  (exp database):  4.83E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 1.65E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.634
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-010  atm-m3/mole
   Group Method:   3.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -7.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1021
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9739  (months      )
   Biowin4 (Primary Survey Model) :   2.8703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 11.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+005
      Log Koc:  5.060 

 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 = 2.729 (BCF = 535.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.389E+006  hours   (9.956E+004 days)
    Half-Life from Model Lake : 2.607E+007  hours   (1.086E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00389         1.28         1000       
   Water     8.28            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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