ChemSpider 2D Image | Clothianidin | C6H8ClN5O2S


  • Molecular FormulaC6H8ClN5O2S
  • Average mass249.678 Da
  • Monoisotopic mass249.008728 Da
  • ChemSpider ID184723

More details:

Featured data source

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

(E)-1-(2-Chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidine [ACD/IUPAC Name]
1-[(2-Chlor-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidin [German] [ACD/IUPAC Name]
1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine [ACD/IUPAC Name]
1-[(2-Chloro-1,3-thiazol-5-yl)méthyl]-2-méthyl-3-nitroguanidine [French] [ACD/IUPAC Name]
210880-92-5 [RN]

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

HSDB 7281 [DBID]
TI 435 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 435.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 217.0±31.5 °C
Index of Refraction: 1.709
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.41
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.25
Polar Surface Area: 123 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 147.9±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-006  (Modified Grain method)
    Subcooled liquid VP: 6.18E-005 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):  6685
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4958e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.774E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -13.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4463
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0715
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2515
 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):  0.00824 Pa (6.18E-005 mm Hg)
  Log Koa (Koawin est  ): 14.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000364 
       Octanol/air (Koa) model:  28.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8379 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2521
      Log Koc:  3.401 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+012  hours   (4.185E+010 days)
    Half-Life from Model Lake : 1.096E+013  hours   (4.566E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.26e-008       3.52         1000       
   Water     43.7            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr


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