ChemSpider 2D Image | (E,E)-hydramethylnon | C25H24F6N4

(E,E)-hydramethylnon

  • Molecular FormulaC25H24F6N4
  • Average mass494.475 Da
  • Monoisotopic mass494.190521 Da
  • ChemSpider ID4445168
  • Double-bond stereo - Double-bond stereo


More details:






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

(E,E)-hydramethylnon
(1E,4E)-1,5-Bis[4-(trifluormethyl)phenyl]-1,4-pentadien-3-on(5,5-dimethyl-1,4,5,6-tetrahydro-2-pyrimidinyl)hydrazon
(1E,4E)-1,5-Bis[4-(trifluormethyl)phenyl]penta-1,4-dien-3-on(5,5-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl)hydrazon
2-({(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazinylidene)-5,5-dimethylhexahydropyrimidine
2-({(1E,4E)-1,5-Bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazono)-5,5-dimethylhexahydropyrimidine
2(1H)-pyrimidinone, tetrahydro-5,5-dimethyl-, [(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propenylidene]hydrazone
2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone [ACD/Index Name]
2-(2-{(1E,4E)-1,5-Bis[4-(trifluormethyl)phenyl]-1,4-pentadien-3-yliden}hydrazino)-5,5-dimethyl-1,4,5,6-tetrahydropyrimidin [German] [ACD/IUPAC Name]
2-(2-{(1E,4E)-1,5-Bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-ylidene}hydrazino)-5,5-dimethyl-1,4,5,6-tetrahydropyrimidine [ACD/IUPAC Name]
2-(2-{(1E,4E)-1,5-Bis[4-(trifluorométhyl)phényl]-1,4-pentadién-3-ylidène}hydrazino)-5,5-diméthyl-1,4,5,6-tétrahydropyrimidine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC 217300 [DBID]
AI3-29349 [DBID]
BRN 6015162 [DBID]
C10994 [DBID]
Caswell No. 642AB [DBID]
Caswell No. 839A [DBID]
CL 217300 [DBID]
EPA Pesticide Chemical Code 118401 [DBID]
HSDB 6673 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.6±32.9 °C
Index of Refraction: 1.527
Molar Refractivity: 122.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.27
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 2515.84
ACD/KOC (pH 5.5): 2715.03
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 34389.40
ACD/KOC (pH 7.4): 37112.16
Polar Surface Area: 49 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 399.6±7.0 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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.15E-010 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):  0.0002814
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.243E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -8.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7126
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8684  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4321  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4563
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9549
 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):  8.2E-008 Pa (6.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  2.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7043 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.9043 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.021 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.911 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.442E+008
      Log Koc:  8.926 

 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 = 4.067 (BCF = 1.167e+004)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+007  hours   (6.681E+005 days)
    Half-Life from Model Lake : 1.749E+008  hours   (7.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00684         1.77         1000       
   Water     0.758           4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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