ChemSpider 2D Image | dinotefuran | C7H14N4O3

dinotefuran

  • Molecular FormulaC7H14N4O3
  • Average mass202.211 Da
  • Monoisotopic mass202.106583 Da
  • ChemSpider ID171124

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

(RS)-N-Methyl-N'-nitro-N"-[(tetrahydro-3-furanyl)methyl]guanidine
10659734 [Beilstein]
165252-70-0 [RN]
1-Methyl-2-nitro-3-((tetrahydrofuran-3-yl)methyl)guanidine
1-Methyl-2-nitro-3-(tetrahydro-3-furanylmethyl)guanidin [German] [ACD/IUPAC Name]
1-Methyl-2-nitro-3-(tetrahydro-3-furanylmethyl)guanidine [ACD/IUPAC Name]
1-Méthyl-2-nitro-3-(tétrahydro-3-furanylméthyl)guanidine [French] [ACD/IUPAC Name]
1-Methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidin
1-Methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine
1W509710WF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MTI-446 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Anti-infection MedChem Express HY-B0827
      Anti-infection; Membrane Tranporter/Ion Channel; MedChem Express HY-B0827
      Antiparasitic MedChem Express HY-B0827
      Antiparasitic nAChR MedChem Express HY-B0827
      Dinotefuran is an insecticide of the neonicotinoid class, its mechanism of action involves disruption of the insect's nervous system by inhibiting nicotinic acetylcholine receptors.; Target: nAChR, Antiparasitic MedChem Express HY-B0827
      Dinotefuran is an insecticide of the neonicotinoid class, its mechanism of action involves disruption of the insect's nervous system by inhibiting nicotinic acetylcholine receptors.;Target: nAChR, Antiparasitic MedChem Express HY-B0827

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.1±25.7 °C
Index of Refraction: 1.596
Molar Refractivity: 48.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.83
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.83
Polar Surface Area: 91 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 141.9±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000227  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  6.14e+004
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.837E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -11.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3039
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2335
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2047
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 11.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9378 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.68
      Log Koc:  1.928 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+010  hours   (1.054E+009 days)
    Half-Life from Model Lake : 2.761E+011  hours   (1.15E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.59e-007       2.79         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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