ChemSpider 2D Image | Frentizole | C15H13N3O2S

Frentizole

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID30792

More details:






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

1-(6-Methoxy-1,3-benzothiazol-2-yl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(6-Methoxy-1,3-benzothiazol-2-yl)-3-phenylurea [ACD/IUPAC Name]
1-(6-Méthoxy-1,3-benzothiazol-2-yl)-3-phénylurée [French] [ACD/IUPAC Name]
1-(6-METHOXY-3H-BENZOTHIAZOL-2-YLIDENE)-3-PHENYL-UREA
26130-02-9 [RN]
3920
7EY946394I
Frentizol [Spanish] [INN]
Frentizolum [Latin] [INN]
More...

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

D00159 [DBID]
LY 53616 [DBID]
MLS000555007 [DBID]
SMR000147124 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
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: 3.33
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 146.84
ACD/KOC (pH 5.5): 1220.83
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 32.38
ACD/KOC (pH 7.4): 269.18
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) =  3.98

 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):  4.99
       log Kow used: 3.98 (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 :   4.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.709E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.709
      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  ): 17.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  1.26E+005 
   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    :  5330
      Log Koc:  3.727 

 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 = 2.361 (BCF = 229.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+012  hours   (9.256E+010 days)
    Half-Life from Model Lake : 2.423E+013  hours   (1.01E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       6.09e-008       1.48         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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