ChemSpider 2D Image | 2-(4-Nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide | C11H16N4O4

2-(4-Nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

  • Molecular FormulaC11H16N4O4
  • Average mass268.269 Da
  • Monoisotopic mass268.117157 Da
  • ChemSpider ID2253938

More details:

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

1H-Pyrazole-1-acetamide, α-methyl-4-nitro-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(4-Nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamid [German] [ACD/IUPAC Name]
2-(4-Nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide [ACD/IUPAC Name]
2-(4-Nitro-1H-pyrazol-1-yl)-N-(tétrahydro-2-furanylméthyl)propanamide [French] [ACD/IUPAC Name]
2-(4-nitro-1H-pyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide
2-(4-NITRO-1H-PYRAZOL-1-YL)-N-[(OXOLAN-2-YL)METHYL]PROPANAMIDE
2-(4-NITROPYRAZOL-1-YL)-N-(OXOLAN-2-YLMETHYL)PROPANAMIDE
2-(4-Nitro-pyrazol-1-yl)-N-(tetrahydro-furan-2-ylmethyl)-propionamide
2-(4-nitropyrazol-1-yl)-N-(tetrahydrofurfuryl)propionamide
2-(4-nitropyrazolyl)-N-(oxolan-2-ylmethyl)propanamide

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

A3523/0149207 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 510.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.6±24.6 °C
Index of Refraction: 1.648
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.38
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.38
Polar Surface Area: 102 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 181.2±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.09E-007 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):  3115
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8676e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -14.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1776
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0583
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9340
 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):  0.000121 Pa (9.09E-007 mm Hg)
  Log Koa (Koawin est  ): 14.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  80.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1159 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.93
      Log Koc:  1.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.588E+012  hours   (1.912E+011 days)
    Half-Life from Model Lake : 5.005E+013  hours   (2.086E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.32e-009       7.11         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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