ChemSpider 2D Image | N-[(2Z)-3-Ethyl-4,6-difluoro-1,3-benzothiazol-2(3H)-ylidene]cyclopropanecarboxamide | C13H12F2N2OS

N-[(2Z)-3-Ethyl-4,6-difluoro-1,3-benzothiazol-2(3H)-ylidene]cyclopropanecarboxamide

  • Molecular FormulaC13H12F2N2OS
  • Average mass282.309 Da
  • Monoisotopic mass282.063843 Da
  • ChemSpider ID1610206

  • Double-bond stereo - Double-bond stereo

More details:

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

Cyclopropanecarboxamide, N-[(2Z)-3-ethyl-4,6-difluoro-2(3H)-benzothiazolylidene]- [ACD/Index Name]
N-[(2Z)-3-Ethyl-4,6-difluor-1,3-benzothiazol-2(3H)-yliden]cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[(2Z)-3-Ethyl-4,6-difluoro-1,3-benzothiazol-2(3H)-ylidene]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[(2Z)-3-Éthyl-4,6-difluoro-1,3-benzothiazol-2(3H)-ylidène]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
(Z)-N-(3-ethyl-4,6-difluorobenzo[d]thiazol-2(3H)-ylidene)cyclopropanecarboxamide

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

ZINC02715034 [DBID]
ZINC04478592 [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: 388.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 189.0±30.7 °C
Index of Refraction: 1.665
Molar Refractivity: 70.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.99
ACD/KOC (pH 5.5): 1280.61
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.99
ACD/KOC (pH 7.4): 1280.61
Polar Surface Area: 58 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 188.6±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  22.49
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.287E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -8.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0068
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7614  (months      )
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3911
 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):  0.00532 Pa (3.99E-005 mm Hg)
  Log Koa (Koawin est  ): 11.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000564 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0432 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3914 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.722E+004
      Log Koc:  4.435 

 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 = 1.860 (BCF = 72.49)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.706E+006  hours   (3.627E+005 days)
    Half-Life from Model Lake : 9.497E+007  hours   (3.957E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000564        6.2          1000       
   Water     9.58            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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