ChemSpider 2D Image | flazasulfuron | C13H12F3N5O5S

flazasulfuron

  • Molecular FormulaC13H12F3N5O5S
  • Average mass407.325 Da
  • Monoisotopic mass407.051117 Da
  • ChemSpider ID84440

More details:

Featured data source
The Merck Index Online

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

flazasulfuron [BSI] [ISO]
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)-2-pyridylsulfonyl]urea
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)-2-pyridylsulphonyl]urea
104040-78-0 [RN]
2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(trifluoromethyl)- [ACD/Index Name]
3SB13WWV30
8721917 [Beilstein]
MFCD00274594 [MDL number]
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-3-(trifluormethyl)-2-pyridinsulfonamid [German] [ACD/IUPAC Name]
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-3-(trifluoromethyl)-2-pyridinesulfonamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OK 1166 [DBID]
SL 160 [DBID]
34052_RIEDEL [DBID]
OK-1166 [DBID]
SL-160 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.549
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.18
Polar Surface Area: 141 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 262.2±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    MP  (exp database):  180 deg C
    Subcooled liquid VP: 5.42E-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):  329.1
       log Kow used: 1.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2100 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2981 mg/L
    Wat Sol (Exper. database match) =  2100.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -9.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1425
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4557  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2923
 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):  7.23E-007 Pa (5.42E-009 mm Hg)
  Log Koa (Koawin est  ): 10.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.8
      Log Koc:  2.453 

 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 = 0.132 (BCF = 1.357)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+008  hours   (8.071E+006 days)
    Half-Life from Model Lake : 2.113E+009  hours   (8.805E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00324         1.27         1000       
   Water     46.3            4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

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