ChemSpider 2D Image | Benzthiazuron | C9H9N3OS

Benzthiazuron

  • Molecular FormulaC9H9N3OS
  • Average mass207.252 Da
  • Monoisotopic mass207.046631 Da
  • ChemSpider ID15208

More details:

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

1-(1,3-Benzothiazol-2-yl)-3-methylharnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzothiazol-2-yl)-3-methylurea [ACD/IUPAC Name]
1-(1,3-Benzothiazol-2-yl)-3-méthylurée [French] [ACD/IUPAC Name]
1-(benzothiazol-2-yl)-3-methylurea
1929-88-0 [RN]
217-685-9 [EINECS]
Benzthiazuron [BSI] [ISO]
I9612759PA
MFCD00055363
N-(1,3-benzothiazol-2-yl)-N'-methylurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

181259 [DBID]
BAY 60618 [DBID]
Bayer 60618 [DBID]
BRN 0181259 [DBID]
Caswell No. 081C [DBID]
EPA Pesticide Chemical Code 281400 [DBID]
NSC 202513 [DBID]
NSC202513 [DBID]
S 22012 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.76
ACD/KOC (pH 5.5): 215.32
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.54
ACD/KOC (pH 7.4): 194.65
Polar Surface Area: 82 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 148.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  648.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  12 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2197.1 mg/L
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6489
   Biowin2 (Non-Linear Model)     :   0.5164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 14.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  24.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7009 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1544
      Log Koc:  3.189 

 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 = 0.916 (BCF = 8.237)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+010  hours   (1.144E+009 days)
    Half-Life from Model Lake : 2.995E+011  hours   (1.248E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       3.02e-007       1.66         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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