ChemSpider 2D Image | 1-(3-Methoxy-1,2-benzothiazol-7-yl)-3-phenylurea | C15H13N3O2S

1-(3-Methoxy-1,2-benzothiazol-7-yl)-3-phenylurea

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID165656

More details:






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

1-(3-Methoxy-1,2-benzothiazol-7-yl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(3-Methoxy-1,2-benzothiazol-7-yl)-3-phenylurea [ACD/IUPAC Name]
1-(3-Méthoxy-1,2-benzothiazol-7-yl)-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-(3-methoxy-1,2-benzisothiazol-7-yl)-N'-phenyl- [ACD/Index Name]
104121-66-6 [RN]
113539-03-0 [RN]
Urea, 1-(3-methoxy-1,2-benzothiazol-7-yl)-3-phenyl-
UREA,N-(3-METHOXY-1,2-BENZISOTHIAZOL-7-YL)-N'-PHENYL-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 336.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.6±22.9 °C
Index of Refraction: 1.753
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.92
ACD/KOC (pH 5.5): 1012.55
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.93
ACD/KOC (pH 7.4): 1012.66
Polar Surface Area: 91 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 210.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-010  (Modified Grain method)
    Subcooled liquid VP: 6.87E-008 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):  8.915
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41635 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 :   5.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8650
   Biowin2 (Non-Linear Model)     :   0.9430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0830
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3893
 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):  9.16E-006 Pa (6.87E-008 mm Hg)
  Log Koa (Koawin est  ): 16.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  5.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9274 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5554
      Log Koc:  3.745 

 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 = 2.134 (BCF = 136)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+011  hours   (8.276E+009 days)
    Half-Life from Model Lake : 2.167E+012  hours   (9.028E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       6.92e-007       1.48         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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