ChemSpider 2D Image | 1-(oxan-2-yl)-1H-pyrazole | C8H12N2O

1-(oxan-2-yl)-1H-pyrazole

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID10610764

More details:

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

1-(2-Tetrahydropyranyl)-1H-pyrazole
1-(oxan-2-yl)-1H-pyrazole
1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazol [German] [ACD/IUPAC Name]
1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole [ACD/IUPAC Name]
1-(Tétrahydro-2H-pyran-2-yl)-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-(tetrahydro-2H-pyran-2-yl)- [ACD/Index Name]
449758-17-2 [RN]
MFCD11044692 [MDL number]
T6OTJ B- AT5NNJ [WLN]
[449758-17-2] [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 116.9±25.4 °C
Index of Refraction: 1.592
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 84.42
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 84.45
Polar Surface Area: 27 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 126.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.035  (Modified Grain method)
    Subcooled liquid VP: 0.0527 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):  2742
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3277
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3768
   Biowin6 (MITI Non-Linear Model):   0.3104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1481
 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):  7.03 Pa (0.0527 mm Hg)
  Log Koa (Koawin est  ): 6.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  2.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4106 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.99
      Log Koc:  1.301 

 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 = 0.591 (BCF = 3.903)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6020  hours   (250.9 days)
    Half-Life from Model Lake : 6.578E+004  hours   (2741 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           3.99         1000       
   Water     34.5            360          1000       
   Soil      65              720          1000       
   Sediment  0.0915          3.24e+003    0          
     Persistence Time: 423 hr

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