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Search term: MF = 'C_{15}H_{16}O_{3}'
ChemSpider 2D Image | 4,4'-DIMETHOXYBENZHYDROL | C15H16O3

4,4'-DIMETHOXYBENZHYDROL

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID62967

More details:

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

211-975-9 [EINECS]
4,4'-DIMETHOXYBENZHYDROL
4-Methoxy-4'-methoxybenzhydrol
728-87-0 [RN]
Benzenemethanol, 4-methoxy-α- (4-methoxyphenyl)-
Benzenemethanol, 4-methoxy-α-(4-methoxyphenyl)-
Benzenemethanol, 4-methoxy-α-(4-methoxyphenyl)- [ACD/Index Name]
Bis(4-methoxyphenyl)carbinol
Bis(4-methoxyphenyl)methanol [ACD/IUPAC Name]
Bis(4-methoxyphenyl)methanol [German] [ACD/IUPAC Name]
More...

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

MFCD00008410 [DBID]
162582_ALDRICH [DBID]
38645_FLUKA [DBID]
NSC5256 [DBID]
ZINC00056478 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 199.6±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.73
ACD/KOC (pH 5.5): 770.53
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.73
ACD/KOC (pH 7.4): 770.53
Polar Surface Area: 39 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 215.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    Subcooled liquid VP: 2.32E-006 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):  290.5
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.187E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0538
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5938
   Biowin6 (MITI Non-Linear Model):   0.5951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4354
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 11.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  0.0724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3439 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.1
      Log Koc:  2.466 

 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 = 0.861 (BCF = 7.263)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+007  hours   (6.21E+005 days)
    Half-Life from Model Lake : 1.626E+008  hours   (6.774E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.000661        4.26         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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