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ChemSpider 2D Image | 3-Methyl-1-phenyl-1H-pyrazol-5-yl dimethylcarbamate | C13H15N3O2

3-Methyl-1-phenyl-1H-pyrazol-5-yl dimethylcarbamate

  • Molecular FormulaC13H15N3O2
  • Average mass245.277 Da
  • Monoisotopic mass245.116425 Da
  • ChemSpider ID6623

More details:



Featured data source



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

1-Phenyl-3-methyl-5-pyrazolyl dimethylcarbamate
3-Methyl-1-phenyl-1H-pyrazol-5-yl dimethylcarbamate [ACD/IUPAC Name]
3-Methyl-1-phenyl-1H-pyrazol-5-yl-dimethylcarbamat [German] [ACD/IUPAC Name]
3-Methyl-1-phenyl-5-pyrazolyl dimethylcarbamate
87-47-8 [RN]
Carbamic acid, N,N-dimethyl-, 3-methyl-1-phenyl-1H-pyrazol-5-yl ester [ACD/Index Name]
Diméthylcarbamate de 3-méthyl-1-phényl-1H-pyrazol-5-yle [French] [ACD/IUPAC Name]
T5NNJ AR& C1 EOVN1&1 [WLN]
(5-methyl-2-phenylpyrazol-3-yl) N,N-dimethylcarbamate
More...

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

868K72C292 [DBID]
ENT 17588 [DBID]
. [DBID]
AI3-17588 [DBID]
BRN 0217907 [DBID]
Caswell No. 574A [DBID]
ENT 17,588 [DBID]
EPA Pesticide Chemical Code 574200 [DBID]
G 22008 [DBID]
G-22008 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 371.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.7±25.7 °C
Index of Refraction: 1.573
Molar Refractivity: 70.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.09
ACD/KOC (pH 5.5): 388.45
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.09
ACD/KOC (pH 7.4): 388.45
Polar Surface Area: 47 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 212.4±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-005  (Modified Grain method)
    MP  (exp database):  50 deg C
    BP  (exp database):  160-162 @ 0.2 mm Hg deg C
    Subcooled liquid VP: 8.67E-005 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):  533.5
       log Kow used: 1.96 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  947.24 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8931
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0305
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0492
 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):  0.0116 Pa (8.67E-005 mm Hg)
  Log Koa (Koawin est  ): 13.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  2.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00929 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1898 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  880.7
      Log Koc:  2.945 

 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 = 0.808 (BCF = 6.432)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.727E+009  hours   (1.969E+008 days)
    Half-Life from Model Lake : 5.156E+010  hours   (2.148E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.89e-006       2.44         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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