ChemSpider 2D Image | metrafenone | C19H21BrO5

metrafenone

  • Molecular FormulaC19H21BrO5
  • Average mass409.271 Da
  • Monoisotopic mass408.057220 Da
  • ChemSpider ID4953549

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(3-Brom-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanon [German] [ACD/IUPAC Name]
(3-Bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone [ACD/IUPAC Name]
(3-Bromo-6-méthoxy-2-méthylphényl)(2,3,4-triméthoxy-6-méthylphényl)méthanone [French] [ACD/IUPAC Name]
1OR DE C1 BVR B1 DO1 EO1 FO1 [WLN]
220899-03-6 [RN]
3'-Bromo-2,3,4,6'-tetramethoxy-2',6-dimethylbenzophenone [ACD/IUPAC Name]
Methanone, (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)- [ACD/Index Name]
metrafenone [BSI] [ISO]
MFCD08273825 [MDL number]
S04CWW41HM
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  • Miscellaneous
    • Chemical Class:

      A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the o ther is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83345, CHEBI:83345

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.0±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 697.34
ACD/KOC (pH 5.5): 3775.18
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 697.34
ACD/KOC (pH 7.4): 3775.18
Polar Surface Area: 54 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 312.3±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-007 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):  0.248
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0862
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7541  (months      )
   Biowin4 (Primary Survey Model) :   3.2529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6692
   Biowin6 (MITI Non-Linear Model):   0.3519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1919
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  27.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5904 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.624E+004
      Log Koc:  4.419 

 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 = 2.097 (BCF = 125.1)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+008  hours   (4.292E+006 days)
    Half-Life from Model Lake : 1.124E+009  hours   (4.682E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000183        1.26         1000       
   Water     7.14            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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