ChemSpider 2D Image | [3-(Benzyloxy)phenyl](2-thienyl)methanol | C18H16O2S

[3-(Benzyloxy)phenyl](2-thienyl)methanol

  • Molecular FormulaC18H16O2S
  • Average mass296.383 Da
  • Monoisotopic mass296.087097 Da
  • ChemSpider ID2178500

More details:

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

(3-Benzyloxy-phenyl)-thiophen-2-yl-methanol
[3-(Benzyloxy)phenyl](2-thienyl)methanol [ACD/IUPAC Name]
[3-(Benzyloxy)phenyl](2-thienyl)methanol [German] [ACD/IUPAC Name]
[3-(Benzyloxy)phényl](2-thiényl)méthanol [French] [ACD/IUPAC Name]
2-Thiophenemethanol, α-[3-(phenylmethoxy)phenyl]- [ACD/Index Name]
(3-phenylmethoxyphenyl)-thiophen-2-ylmethanol
[3-(benzyloxy)phenyl](thiophen-2-yl)methanol
356086-91-4 [RN]
AC1MEK6L
AGN-PC-0KML0P
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15537825 [DBID]
BAS 02985135 [DBID]
EU-0010479 [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: 473.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 240.4±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 520.03
    ACD/KOC (pH 5.5): 3060.10
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 520.03
    ACD/KOC (pH 7.4): 3060.09
    Polar Surface Area: 58 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 241.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-008 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):  2.642
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -8.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0252
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2199
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2456
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 13.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0997 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8950
      Log Koc:  3.952 

 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 = 1.975 (BCF = 94.49)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.215E+007  hours   (9.23E+005 days)
    Half-Life from Model Lake : 2.417E+008  hours   (1.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.011           2.82         1000       
   Water     11              900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  5.45            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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