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Search term: MF = 'C_{8}H_{11}N_{3}O_{5}'
ChemSpider 2D Image | ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate | C8H11N3O5

ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate

  • Molecular FormulaC8H11N3O5
  • Average mass229.190 Da
  • Monoisotopic mass229.069870 Da
  • ChemSpider ID1029337

More details:

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

(3-Méthoxy-4-nitro-1H-pyrazol-1-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetic acid, 3-methoxy-4-nitro-, ethyl ester [ACD/Index Name]
514799-06-5 [RN]
Ethyl (3-methoxy-4-nitro-1H-pyrazol-1-yl)acetate [ACD/IUPAC Name]
ethyl 2-(3-methoxy-4-nitro-1H-pyrazol-1-yl)acetate
ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate
Ethyl-(3-methoxy-4-nitro-1H-pyrazol-1-yl)acetat [German] [ACD/IUPAC Name]
(3-Methoxy-4-nitro-pyrazol-1-yl)-acetic acid ethyl
(3-Methoxy-4-nitro-pyrazol-1-yl)-acetic acid ethyl ester
(3-METHOXY-4-NITRO-PYRAZOL-1-YL)-ACETIC ACID ETHYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000539054 [DBID]
SMR000159441 [DBID]
ZINC00998825 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 379.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 183.3±25.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 52.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.29
    ACD/KOC (pH 5.5): 81.64
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.29
    ACD/KOC (pH 7.4): 81.64
    Polar Surface Area: 99 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 162.3±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000313 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):  1783
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12950 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.767E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -8.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6395
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4895
   Biowin6 (MITI Non-Linear Model):   0.1535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7693
 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):  0.0417 Pa (0.000313 mm Hg)
  Log Koa (Koawin est  ): 9.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-005 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00259 
       Mackay model           :  0.00572 
       Octanol/air (Koa) model:  0.0747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5018 E-12 cm3/molecule-sec
      Half-Life =     1.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.72
      Log Koc:  1.105 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+007  hours   (6.357E+005 days)
    Half-Life from Model Lake : 1.664E+008  hours   (6.934E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000754        46.7         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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