ChemSpider 2D Image | MFCD02874297 | C9H10N2S

MFCD02874297

  • Molecular FormulaC9H10N2S
  • Average mass178.254 Da
  • Monoisotopic mass178.056473 Da
  • ChemSpider ID147764

More details:

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

2,1-Benzisothiazol-3-amine, N-ethyl- [ACD/Index Name]
MFCD02874297
n-ethyl-2,1-benzisothiazol-3-amine
N-Ethyl-2,1-benzothiazol-3-amin [German] [ACD/IUPAC Name]
N-Ethyl-2,1-benzothiazol-3-amine [ACD/IUPAC Name]
N-Éthyl-2,1-benzothiazol-3-amine [French] [ACD/IUPAC Name]
2,1-Benzisothiazole, 3-(ethylamino)-
3-(Ethylamino)-2,1-benzisothiazole
703-83-3 [RN]
N-Ethylbenzo[c]isothiazol-3-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 320.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.3±20.4 °C
Index of Refraction: 1.697
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.67
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 17.40
ACD/KOC (pH 7.4): 201.71
Polar Surface Area: 53 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 142.2±3.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000217  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  621.4
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.190E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -6.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4289
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1068
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1230
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 9.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  0.000272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9968 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4410
      Log Koc:  3.644 

 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 = 1.064 (BCF = 11.58)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+005  hours   (7557 days)
    Half-Life from Model Lake : 1.979E+006  hours   (8.244E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.0259          1.58         1000       
   Water     20.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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