Found 1 result

Search term: ZSNFMNLYCIZMKQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | {2-[4-(Benzyloxy)phenoxy]phenyl}methanol | C20H18O3

{2-[4-(Benzyloxy)phenoxy]phenyl}methanol

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID2044355

More details:

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

{2-[4-(Benzyloxy)phenoxy]phenyl}methanol [ACD/IUPAC Name]
{2-[4-(Benzyloxy)phenoxy]phenyl}methanol [German] [ACD/IUPAC Name]
{2-[4-(Benzyloxy)phénoxy]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 2-[4-(phenylmethoxy)phenoxy]- [ACD/Index Name]
(2-(4-(benzyloxy)phenoxy)phenyl)methanol
(2-[4-(BENZYLOXY)PHENOXY]PHENYL)METHANOL
(2-4-(Benzyloxy)phenoxyphenyl)methanol
[2-(4-phenylmethoxyphenoxy)phenyl]methanol
[449778-82-9] [RN]
449778-82-9 [RN]
More...

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

ZINC00168389 [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: 464.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 234.5±27.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 585.79
    ACD/KOC (pH 5.5): 3332.35
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 585.79
    ACD/KOC (pH 7.4): 3332.35
    Polar Surface Area: 39 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 258.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 8.26E-009 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):  11.93
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-011  atm-m3/mole
   Group Method:   2.56E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -9.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1523
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3477
   Biowin6 (MITI Non-Linear Model):   0.2048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2878
 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):  1.1E-006 Pa (8.26E-009 mm Hg)
  Log Koa (Koawin est  ): 13.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  3.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4501 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7106
      Log Koc:  3.852 

 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 = 1.792 (BCF = 61.99)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.003E+007  hours   (1.668E+006 days)
    Half-Life from Model Lake : 4.367E+008  hours   (1.82E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0205          6.19         1000       
   Water     11.3            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement