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ChemSpider 2D Image | 3-Phenoxyphenol | C12H10O2

3-Phenoxyphenol

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID12312

More details:

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

1869624 [Beilstein]
211-930-3 [EINECS]
3-Phenoxyphenol [ACD/IUPAC Name]
3-Phenoxyphenol [German] [ACD/IUPAC Name]
3-Phénoxyphénol [French] [ACD/IUPAC Name]
713-68-8 [RN]
Phenol, 3-phenoxy- [ACD/Index Name]
QR COR [WLN]
[713-68-8] [RN]
3-Hydroxydiphenyl ether
More...

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

8BD0Y8N9WU [DBID]
269980_ALDRICH [DBID]
BRN 1869624 [DBID]
EU-0000170 [DBID]
MFCD00003543 [DBID] [MDL number]
NSC 57079 [DBID]
NSC57079 [DBID]
UNII:8BD0Y8N9WU [DBID]
UNII-8BD0Y8N9WU [DBID]
ZINC00261807 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 322.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 142.8±17.4 °C
Index of Refraction: 1.605
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.31
ACD/KOC (pH 5.5): 1638.60
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.61
ACD/KOC (pH 7.4): 1618.20
Polar Surface Area: 29 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 158.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  174.7
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  711.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   3.46E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0347
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4916
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4541
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 9.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1612 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4160
      Log Koc:  3.619 

 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 = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.309E+004  hours   (962.2 days)
    Half-Life from Model Lake :  2.52E+005  hours   (1.05E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.191           2.88         1000       
   Water     21.8            360          1000       
   Soil      76.9            720          1000       
   Sediment  1.11            3.24e+003    0          
     Persistence Time: 538 hr

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