ChemSpider 2D Image | methoxyfenozide | C22H28N2O3

methoxyfenozide

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID94755

More details:



Featured data source



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

161050-58-4 [RN]
1OR B1 CVMNX1&1&1&VR C1 E1 [WLN]
3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-tert-butylhydrazide
Acide N-(3,5-diméthylbenzoyl)-3-méthoxy-2-méthyl-N-(2-méthyl-2-propanyl)benzènecarbohydrazonique [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-[(1Z)-hydroxy(3-methoxy-2-methylphenyl)methylene]hydrazide [ACD/Index Name]
Benzoic acid, 3-methoxy-2-methyl-, 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide [ACD/Index Name]
Intrepid (tm)
methoxyfenozide [BSI] [ISO]
MFCD03792750 [MDL number]
N-(3,5-Dimethylbenzoyl)-3-methoxy-2-methyl-N-(2-methyl-2-propanyl)benzenecarbohydrazonic acid [ACD/IUPAC Name]
More...

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

62A22651ZX [DBID]
RH 2485 [DBID]
nchembio858-comp2 [DBID]
UNII:62A22651ZX [DBID]
UNII-62A22651ZX [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Chemodex M0133
      White powder. Chemodex M0133
    • Toxicity:

      Organic Compound; Pesticide; Amine; Hydrazine; Ether; Amide; Ester; Insecticide; Synthetic Compound Toxin, Toxin-Target Database T3D3880
    • Chemical Class:

      A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and <ital>tert</ital>-butyl groups respectively. ChEBI CHEBI:38449

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.559
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.71
ACD/KOC (pH 5.5): 2222.80
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.41
ACD/KOC (pH 7.4): 2220.78
Polar Surface Area: 59 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 335.4±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) =  3.48
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-011  (Modified Grain method)
    MP  (exp database):  204.5 deg C
    Subcooled liquid VP: 2.78E-009 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):  3.312
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L ( deg C)
        Exper. Ref:  TOMLIN,C (1997); <1 mg/L

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7747 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  TOMLIN,C (1997); <1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.124E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -9.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.5082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8901  (months      )
   Biowin4 (Primary Survey Model) :   3.0342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3189
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3263
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 13.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  7.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9518 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  3.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.927E+008  hours   (1.219E+007 days)
    Half-Life from Model Lake : 3.193E+009  hours   (1.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00419         6.59         1000       
   Water     9               1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.28            1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement