ChemSpider 2D Image | 1-Isopropyl-3-methyl-1H-pyrazol-5-yl-dimethylcarbamat | C10H17N3O2


  • Molecular FormulaC10H17N3O2
  • Average mass211.261 Da
  • Monoisotopic mass211.132080 Da
  • ChemSpider ID8087

More details:

Featured data source

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

119-38-0 [RN]
1-Isopropyl-3-methyl-1H-pyrazol-5-yl dimethylcarbamate [ACD/IUPAC Name]
1-Isopropyl-3-methyl-1H-pyrazol-5-yl-dimethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, dimethyl-, 3-methyl-1- (1-methylethyl)-1H-pyrazol-5-yl ester
Carbamic acid, dimethyl-, 3-methyl-1-(1-methylethyl)-1H-pyrazol-5-yl ester (9CI)
Carbamic acid, N,N-dimethyl-, 3-methyl-1-(1-methylethyl)-1H-pyrazol-5-yl ester [ACD/Index Name]
Diméthylcarbamate de 1-isopropyl-3-méthyl-1H-pyrazol-5-yle
Diméthylcarbamate de 1-isopropyl-3-méthyl-1H-pyrazol-5-yle [French] [ACD/IUPAC Name]

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

AI3-19060 [DBID]
BRN 0201858 [DBID]
Caswell No. 511D [DBID]
ENT 19,060 [DBID]
EPA Pesticide Chemical Code 511500 [DBID]
G 23611 [DBID]
NSC 406375 [DBID]
NSC406375 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1444 (estimated with error: 89) NIST Spectra mainlib_9770
    • Retention Index (Normal Alkane):

      1497.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 119380; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 301.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 136.0±25.7 °C
Index of Refraction: 1.524
Molar Refractivity: 58.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.87
ACD/KOC (pH 5.5): 152.43
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.87
ACD/KOC (pH 7.4): 152.45
Polar Surface Area: 47 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 190.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00127  (Modified Grain method)
    BP  (exp database):  117.5-18 @ 2.5 mm Hg deg C
    Subcooled liquid VP: 0.00417 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):  1489
       log Kow used: 1.65 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9116.6 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -7.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7812
   Biowin2 (Non-Linear Model)     :   0.8313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0408
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1153
 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):  0.556 Pa (0.00417 mm Hg)
  Log Koa (Koawin est  ): 8.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-006 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0770 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.1
      Log Koc:  2.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.061E-005  L/mol-sec
  Kb Half-Life at pH 8:     717.616  years  
  Kb Half-Life at pH 7:    7176.159  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.571 (BCF = 3.726)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.234E+005  hours   (1.764E+004 days)
    Half-Life from Model Lake : 4.619E+006  hours   (1.925E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0193          2.47         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.15e+003 hr


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