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ChemSpider 2D Image | 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate | C17H18N4O7

2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate

  • Molecular FormulaC17H18N4O7
  • Average mass390.347 Da
  • Monoisotopic mass390.117554 Da
  • ChemSpider ID1888376

More details:

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

(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)acétate de 2-[(1,3-benzodioxol-5-ylméthyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetic acid, 3,5-dimethyl-4-nitro-, 2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate [ACD/IUPAC Name]
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 643.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.7±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.55
ACD/KOC (pH 5.5): 281.55
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.55
ACD/KOC (pH 7.4): 281.55
Polar Surface Area: 138 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 258.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 3.83E-010 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):  41.56
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -17.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0142
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9870  (months      )
   Biowin4 (Primary Survey Model) :   3.6277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3945
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5232
 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):  5.11E-008 Pa (3.83E-010 mm Hg)
  Log Koa (Koawin est  ): 18.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.7 
       Octanol/air (Koa) model:  1.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4206 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.4
      Log Koc:  2.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.980E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.110  days   
  Kb Half-Life at pH 7:     161.095  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.686 (BCF = 4.851)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.784E+015  hours   (2.41E+014 days)
    Half-Life from Model Lake :  6.31E+016  hours   (2.629E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.13e-009       2.69         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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