ChemSpider 2D Image | 4-Allyloxy-2-hydroxybenzophenone | C16H14O3

4-Allyloxy-2-hydroxybenzophenone

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID68207

More details:

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

[4-(Allyloxy)-2-hydroxyphenyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(Allyloxy)-2-hydroxyphenyl](phenyl)methanone [ACD/IUPAC Name]
[4-(Allyloxy)-2-hydroxyphényl](phényl)méthanone [French] [ACD/IUPAC Name]
2549-87-3 [RN]
4-(Allyloxy)-2-hydroxybenzophenone
4-Allyloxy-2-hydroxybenzophenone
Methanone, (2-hydroxy-4-(2-propenyloxy)phenyl)phenyl-
Methanone, [2-hydroxy-4-(2-propen-1-yloxy)phenyl]phenyl- [ACD/Index Name]
(2-hydroxy-4-prop-2-enoxyphenyl)-phenylmethanone
(4-(Allyloxy)-2-hydroxyphenyl)(phenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00191713 [DBID]
415839_ALDRICH [DBID]
ZINC01841166 [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: 403.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 148.9±19.4 °C
Index of Refraction: 1.590
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1132.32
ACD/KOC (pH 5.5): 5329.83
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 716.57
ACD/KOC (pH 7.4): 3372.87
Polar Surface Area: 47 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 218.1±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-007  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  15.76
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0091
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4666
   Biowin6 (MITI Non-Linear Model):   0.3330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0369
 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):  0.000553 Pa (4.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00542 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.1374 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4314
      Log Koc:  3.635 

 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 = 1.825 (BCF = 66.89)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.716E+004  hours   (1965 days)
    Half-Life from Model Lake : 5.146E+005  hours   (2.144E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0341          1.06         1000       
   Water     14.7            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  8.19            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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