ChemSpider 2D Image | MFCD00572972 | C9H15N3O

MFCD00572972

  • Molecular FormulaC9H15N3O
  • Average mass181.235 Da
  • Monoisotopic mass181.121506 Da
  • ChemSpider ID647156

More details:

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

354135-93-6 [RN]
Butanamide, N-(3,5-dimethyl-1H-pyrazol-4-yl)- [ACD/Index Name]
MFCD00572972
N-(3,5-Dimethyl-1H-pyrazol-4-yl)butanamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethyl-1H-pyrazol-4-yl)butanamide [ACD/IUPAC Name]
N-(3,5-Diméthyl-1H-pyrazol-4-yl)butanamide [French] [ACD/IUPAC Name]
N-(3,5-Dimethyl-1H-pyrazol-4-yl)-butyramide
N-(3,5-dimethylpyrazol-4-yl)butanamide

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

BAS 01508347 [DBID]
MLS000553316 [DBID]
SMR000176952 [DBID]
ZINC00177097 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 372.1±37.0 °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: 178.8±26.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 52.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.02
    ACD/KOC (pH 5.5): 93.77
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.10
    ACD/KOC (pH 7.4): 95.55
    Polar Surface Area: 58 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 159.6±3.0 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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  4721
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8610.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -9.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9808
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.4188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5029
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 10.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9435 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.82
      Log Koc:  1.339 

 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 = 0.256 (BCF = 1.805)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.681E+007  hours   (3.617E+006 days)
    Half-Life from Model Lake :  9.47E+008  hours   (3.946E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00012         6.27         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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