ChemSpider 2D Image | pyrazosulfuron-ethyl | C14H18N6O7S

pyrazosulfuron-ethyl

  • Molecular FormulaC14H18N6O7S
  • Average mass414.394 Da
  • Monoisotopic mass414.095764 Da
  • ChemSpider ID82848

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, ethyl ester [ACD/Index Name]
3K2T2626KI
5-{[(4,6-Diméthoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-méthyl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
8442639 [Beilstein]
93697-74-6 [RN]
Ethyl 5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-1H-pyrazole-4-carboxylate
Ethyl 5-{[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-{[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
pyrazosulfuron-ethyl [BSI] [ISO]
T6N CNJ DO1 FO1 BMVMSW- ET5NNJ A1 DVO2 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NC 311 [DBID]
46323_RIEDEL [DBID]
NC-311 [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: 1.642
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 266.1±7.0 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) =  0.25
    Log Kow (Exper. database match) =  1.30
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-012  (Modified Grain method)
    MP  (exp database):  181.5 deg C
    Subcooled liquid VP: 1.55E-010 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):  193.4
       log Kow used: 1.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14.5 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  780.11 mg/L
    Wat Sol (Exper. database match) =  14.50
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (exp database)
  Log Kaw used:  -13.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9883
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2810
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8808
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 14.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  69.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4569 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.301 (BCF = 2)
       log Kow used: 1.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.929E+011  hours   (2.887E+010 days)
    Half-Life from Model Lake : 7.559E+012  hours   (3.15E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.84e-005       1.26         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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