ChemSpider 2D Image | 1-(1,2-Benzothiazol-3-yl)-3-isopropylurea | C11H13N3OS

1-(1,2-Benzothiazol-3-yl)-3-isopropylurea

  • Molecular FormulaC11H13N3OS
  • Average mass235.305 Da
  • Monoisotopic mass235.077927 Da
  • ChemSpider ID165636

More details:

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

1-(1,2-Benzothiazol-3-yl)-3-isopropylharnstoff [German] [ACD/IUPAC Name]
1-(1,2-Benzothiazol-3-yl)-3-isopropylurea [ACD/IUPAC Name]
1-(1,2-Benzothiazol-3-yl)-3-isopropylurée [French] [ACD/IUPAC Name]
Urea, N-1,2-benzisothiazol-3-yl-N'-(1-methylethyl)- [ACD/Index Name]
1-(1,2-BENZOTHIAZOL-3-YL)-3-PROPAN-2-YLUREA
104121-46-2 [RN]
113412-15-0 [RN]
Benzenesulfonamide,4-(1-hydroxyethyl)-
Urea, 1-(1,2-benzothiazol-3-yl)-3-propan-2-yl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 297.6±36.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.8±26.2 °C
Index of Refraction: 1.668
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.64
ACD/KOC (pH 5.5): 542.65
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.84
ACD/KOC (pH 7.4): 579.15
Polar Surface Area: 82 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 181.5±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-007  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  336.5
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6355
   Biowin2 (Non-Linear Model)     :   0.4176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0049
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1294
 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):  0.000876 Pa (6.57E-006 mm Hg)
  Log Koa (Koawin est  ): 12.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  1.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4319 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4493
      Log Koc:  3.653 

 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 = 1.038 (BCF = 10.91)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+009  hours   (6.196E+007 days)
    Half-Life from Model Lake : 1.622E+010  hours   (6.759E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       6.16e-006       1.58         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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