ChemSpider 2D Image | 3-(pyrazol-1-yl)butan-1-ol | C7H12N2O

3-(pyrazol-1-yl)butan-1-ol

  • Molecular FormulaC7H12N2O
  • Average mass140.183 Da
  • Monoisotopic mass140.094955 Da
  • ChemSpider ID12952078

More details:

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

1007517-63-6 [RN]
1H-Pyrazole-1-propanol, γ-methyl- [ACD/Index Name]
3-(1H-Pyrazol-1-yl)-1-butanol [ACD/IUPAC Name]
3-(1H-Pyrazol-1-yl)-1-butanol [German] [ACD/IUPAC Name]
3-(1H-Pyrazol-1-yl)-1-butanol [French] [ACD/IUPAC Name]
3-(1H-Pyrazol-1-yl)butan-1-ol
3-(pyrazol-1-yl)butan-1-ol
[1007517-63-6] [RN]
3-pyrazol-1-ylbutan-1-ol
3-Pyrazol-1-yl-butan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08701090 [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: 253.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 106.8±22.6 °C
    Index of Refraction: 1.534
    Molar Refractivity: 39.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.33
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.35
    Polar Surface Area: 38 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 128.4±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00279  (Modified Grain method)
    Subcooled liquid VP: 0.0045 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):  2.885e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1629e+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 :   6.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8395
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5295
   Biowin6 (MITI Non-Linear Model):   0.6506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4891
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.6 Pa (0.0045 mm Hg)
  Log Koa (Koawin est  ): 7.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-006 
       Octanol/air (Koa) model:  3.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000181 
       Mackay model           :  0.0004 
       Octanol/air (Koa) model:  0.000247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1274 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+005  hours   (4286 days)
    Half-Life from Model Lake : 1.122E+006  hours   (4.676E+004 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       0.129           5.82         1000       
   Water     38.7            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 530 hr

    Click to predict properties on the Chemicalize site


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