ChemSpider 2D Image | 2-[Methyl(6-nitro-1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethanol | C10H11N3O5S

2-[Methyl(6-nitro-1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethanol

  • Molecular FormulaC10H11N3O5S
  • Average mass285.276 Da
  • Monoisotopic mass285.041931 Da
  • ChemSpider ID2158157

More details:

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

2-[Methyl(6-nitro-1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethanol [ACD/IUPAC Name]
2-[Methyl(6-nitro-1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethanol [German] [ACD/IUPAC Name]
2-[Méthyl(6-nitro-1,1-dioxydo-1,2-benzothiazol-3-yl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[methyl(6-nitro-1,1-dioxido-1,2-benzisothiazol-3-yl)amino]- [ACD/Index Name]
2-[methyl(6-nitro-1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethanol
2-[Methyl-(6-nitro-1,1-dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-amino]-ethanol
340691-23-8 [RN]

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

BIM-0030436.P001 [DBID]
CBMicro_030453 [DBID]
EU-0017673 [DBID]
ZINC05074190 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 521.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 269.1±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.56
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.56
Polar Surface Area: 124 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 73.1±7.0 dyne/cm
Molar Volume: 174.2±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.36E-009 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):  5.627e+004
       log Kow used: -1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1531.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.138E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -12.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4654
   Biowin2 (Non-Linear Model)     :   0.0807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4409
 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):  8.48E-007 Pa (6.36E-009 mm Hg)
  Log Koa (Koawin est  ): 11.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  0.0473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2245 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.87
      Log Koc:  1.913 

 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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+011  hours   (4.379E+009 days)
    Half-Life from Model Lake : 1.146E+012  hours   (4.777E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.34e-005       3.12         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement