ChemSpider 2D Image | DIMETILAN | C10H16N4O3

DIMETILAN

  • Molecular FormulaC10H16N4O3
  • Average mass240.259 Da
  • Monoisotopic mass240.122238 Da
  • ChemSpider ID12052

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

1-(Dimethylcarbamoyl)-5-methyl-1H-pyrazol-3-yl dimethylcarbamate [ACD/IUPAC Name]
1-(Dimethylcarbamoyl)-5-methyl-1H-pyrazol-3-yl-dimethylcarbamat [German] [ACD/IUPAC Name]
211-420-0 [EINECS]
644-64-4 [RN]
Carbamic acid, dimethyl-, 1-[(dimethylamino)carbonyl]-5-methyl-1H-pyrazol-3-yl ester
Carbamic acid, N,N-dimethyl-, 1-[(dimethylamino)carbonyl]-5-methyl-1H-pyrazol-3-yl ester [ACD/Index Name]
Diméthylcarbamate de 1-(diméthylcarbamoyl)-5-méthyl-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
Dimethylcarbamic Acid 1-[(Dimethylamino)carbonyl]-5-methyl-1H-pyrazol-3-yl Ester
DIMETILAN
S53KQ82I35
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G 22870 [DBID]
GS 13332 [DBID]
45450_RIEDEL [DBID]
AI3-25922 [DBID]
BRN 0889837 [DBID]
Caswell No. 496B [DBID]
ENT 25,922 [DBID]
ENT 25595-X [DBID]
EPA Pesticide Chemical Code 090101 [DBID]
G-22870 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 358.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.5±30.7 °C
Index of Refraction: 1.548
Molar Refractivity: 63.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.08
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.08
Polar Surface Area: 68 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 198.9±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-005  (Modified Grain method)
    MP  (exp database):  68-71 deg C
    BP  (exp database):  200-210 @ 13 mm Hg deg C
    VP  (exp database):  9.70E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000258 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  775.3
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.175e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -8.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7674
   Biowin2 (Non-Linear Model)     :   0.7656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0052
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0506
 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):  0.0344 Pa (0.000258 mm Hg)
  Log Koa (Koawin est  ): 9.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-005 
       Octanol/air (Koa) model:  0.00027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00314 
       Mackay model           :  0.00693 
       Octanol/air (Koa) model:  0.0211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9177 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.5
      Log Koc:  1.097 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+007  hours   (9.134E+005 days)
    Half-Life from Model Lake : 2.391E+008  hours   (9.964E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00057         2.18         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr




                    

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