ChemSpider 2D Image | SEMIAMITRAZ | C10H14N2

SEMIAMITRAZ

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID33406

More details:






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

33089-74-6 [RN]
Amitraz Metabolite BTS 27271
AMITRAZ RELATED COMPOUND B
methanimidamide, N'-(2,4-dimethylphenyl)-N-methyl-
Methanimidamide, N-(2,4-dimethylphenyl)-N'-methyl- [ACD/Index Name]
MFCD00225755
N-(2,4-dimethylphenyl)-N'-methylformamidine
N'-(2,4-Dimethylphenyl)-N-methylformamidine
N-(2,4-Dimethylphenyl)-N'-methylimidoformamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-N'-methylimidoformamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1210087 [DBID]
BTS 27271 [DBID]
CTZ715OQFA [DBID]
U 40481 [DBID]
Caswell No. 119F [DBID]
NSC 363957 [DBID]
NSC363957 [DBID]
U-40481 [DBID]
UNII:CTZ715OQFA [DBID]
UNII-CTZ715OQFA [DBID]
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  • Miscellaneous
    • Chemical Class:

      A member of the class of formamidines that is <element>N</element>-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a m etabolite of the insecticide amitraz. ChEBI CHEBI:83515
      A member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a m; etabolite of the insecticide amitraz. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83515
      A member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the in secticide amitraz. ChEBI CHEBI:83515
  • Gas Chromatography

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

Density: 0.9±0.1 g/cm3
Boiling Point: 245.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 102.5±30.1 °C
Index of Refraction: 1.513
Molar Refractivity: 51.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.65
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 13.50
Polar Surface Area: 24 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 30.2±7.0 dyne/cm
Molar Volume: 171.8±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0193  (Modified Grain method)
    Subcooled liquid VP: 0.0226 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):  1663
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  411.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -4.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5459
   Biowin2 (Non-Linear Model)     :   0.4880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7170
 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):  3.01 Pa (0.0226 mm Hg)
  Log Koa (Koawin est  ): 6.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-007 
       Octanol/air (Koa) model:  1.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-005 
       Mackay model           :  7.96E-005 
       Octanol/air (Koa) model:  0.000109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5532 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  592.2
      Log Koc:  2.772 

 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 = 0.746 (BCF = 5.576)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2227  hours   (92.81 days)
    Half-Life from Model Lake : 2.441E+004  hours   (1017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            3.11         1000       
   Water     33.3            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 777 hr




                    

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