ChemSpider 2D Image | Fenpyrazamine | C17H21N3O2S

Fenpyrazamine

  • Molecular FormulaC17H21N3O2S
  • Average mass331.432 Da
  • Monoisotopic mass331.135437 Da
  • ChemSpider ID9668471

More details:

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

12610944 [Beilstein]
1H-Pyrazole-1-carbothioic acid, 5-amino-2,3-dihydro-2-(1-methylethyl)-4-(2-methylphenyl)-3-oxo-, S-2-propen-1-yl ester [ACD/Index Name]
2N3SPH9RQG
473798-59-3 [RN]
5-Amino-2-isopropyl-4-(2-méthylphényl)-3-oxo-2,3-dihydro-1H-pyrazole-1-carbothioate de S-allyle [French] [ACD/IUPAC Name]
5-amino-4-(2-methylphenyl)-1-[(prop-2-en-1-ylsulfanyl)carbonyl]-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one
Fenpyrazamine [BSI] [ISO]
fenpyrazamine (prov) [BSI] [ISO]
S-2-Propen-1-yl 5-amino-2,3-dihydro-2-(1-methylethyl)-4-(2-methylphenyl)-3-oxo-1H-pyrazole-1-carbothioate
S-Allyl 5-amino-2,3-dihydro-2-isopropyl-3-oxo-4-(o-tolyl)pyrazole-1-carbothioate [ACD/IUPAC Name]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, <ital>o</ital>-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the ni trogen at position 1 is replaced by an <element>S</element>-allyl carbothioate moiety. A fungicide, it is used for the control of <ital>Botrytis</ital> in the greenhouse cultivation of tomatoes, peppe rs, and cucumbers. ChEBI CHEBI:83327
      A pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the ni; trogen at p osition 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppe; rs, and cucumbers. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83327
      A pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at pos ition 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. ChEBI CHEBI:83327

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.8±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.52
ACD/KOC (pH 5.5): 269.81
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.61
ACD/KOC (pH 7.4): 271.19
Polar Surface Area: 92 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 270.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  228.7
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12123 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.138E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7983
   Biowin2 (Non-Linear Model)     :   0.4973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2597
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 9.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0996 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.615E+004
      Log Koc:  4.208 

 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 = 0.692 (BCF = 4.924)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.675E+006  hours   (1.948E+005 days)
    Half-Life from Model Lake :   5.1E+007  hours   (2.125E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0572          1.89         1000       
   Water     30.4            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 979 hr

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