ChemSpider 2D Image | MFCD08690611 | C10H11ClN4OS

MFCD08690611

  • Molecular FormulaC10H11ClN4OS
  • Average mass270.738 Da
  • Monoisotopic mass270.034210 Da
  • ChemSpider ID17340044

  • Double-bond stereo - Double-bond stereo

More details:

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

[3-(6-Chloro-3-pyridylmethyl)thiazolidin-2-ylidene]urea
1-{(2Z)-3-[(6-Chlor-3-pyridinyl)methyl]-1,3-thiazolidin-2-yliden}harnstoff [German] [ACD/IUPAC Name]
1-{(2Z)-3-[(6-Chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene}urea [ACD/IUPAC Name]
1-{(2Z)-3-[(6-Chloro-3-pyridinyl)méthyl]-1,3-thiazolidin-2-ylidène}urée [French] [ACD/IUPAC Name]
676228-91-4 [RN]
Acide N-{(2Z)-3-[(6-chloro-3-pyridinyl)méthyl]-1,3-thiazolidin-2-ylidène}carbamimidique [French] [ACD/IUPAC Name]
Methanol, 1-[[(2Z)-3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]amino]-1-imino- [ACD/Index Name]
MFCD08690611
N-{(2Z)-3-[(6-Chlor-3-pyridinyl)methyl]-1,3-thiazolidin-2-yliden}carbamimidsäure [German] [ACD/IUPAC Name]
N-{(2Z)-3-[(6-Chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene}carbamimidic acid [ACD/IUPAC Name]
More...

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

33897_RIEDEL [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 463.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 234.1±31.5 °C
    Index of Refraction: 1.717
    Molar Refractivity: 68.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.04
    ACD/LogD (pH 5.5): -1.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 64.8±7.0 dyne/cm
    Molar Volume: 174.7±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-008  (Modified Grain method)
    Subcooled liquid VP: 2.51E-006 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):  847.3
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8187e+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 :   2.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -12.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2817
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1122
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5412
 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):  0.000335 Pa (2.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  2.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2760 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.83E+004
      Log Koc:  4.583 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.581E+011  hours   (1.492E+010 days)
    Half-Life from Model Lake : 3.907E+012  hours   (1.628E+011 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       4.42e-008       2.84         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement