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Search term: 135330-07-3 (Found by approved synonym)
ChemSpider 2D Image | MFCD03701620 | C17H18O3

MFCD03701620

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID4278032

More details:

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

(2,4-Diethoxyphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,4-Diethoxyphenyl)(phenyl)methanone [ACD/IUPAC Name]
(2,4-Diéthoxyphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
135330-07-3 [RN]
2,4-Diethoxybenzophenone
Methanone, (2,4-diethoxyphenyl)phenyl- [ACD/Index Name]
MFCD03701620
2 4-DIETHOXYBENZOPHENONE 97

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

571296_ALDRICH [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: 432.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 207.0±12.4 °C
Index of Refraction: 1.546
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1116.68
ACD/KOC (pH 5.5): 5288.18
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1116.68
ACD/KOC (pH 7.4): 5288.18
Polar Surface Area: 36 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 248.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-006  (Modified Grain method)
    Subcooled liquid VP: 3.26E-005 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):  3.938
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0176
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5815
   Biowin6 (MITI Non-Linear Model):   0.5148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1478
 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):  0.00435 Pa (3.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00069 
       Octanol/air (Koa) model:  0.00975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  0.438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3468 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1896
      Log Koc:  3.278 

 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 = 1.764 (BCF = 58.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.022E+004  hours   (3343 days)
    Half-Life from Model Lake : 8.753E+005  hours   (3.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0317          1.21         1000       
   Water     14.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  6.53            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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