ChemSpider 2D Image | Tetrahydro-2H-pyran-4-ylacetonitrile | C7H11NO

Tetrahydro-2H-pyran-4-ylacetonitrile

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID2988801

More details:






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

2H-Pyran-4-acetonitrile, tetrahydro- [ACD/Index Name]
Tetrahydro-2H-pyran-4-ylacetonitril [German] [ACD/IUPAC Name]
Tetrahydro-2H-pyran-4-ylacetonitrile [ACD/IUPAC Name]
Tétrahydro-2H-pyran-4-ylacétonitrile [French] [ACD/IUPAC Name]
(Tetrahydropyran-4-yl)acetonitrile
(TETRAHYDRO-PYRAN-4-YL)-ACETONITRILE
[850429-50-4]
1222781-70-5 [RN]
2-(4-oxanyl)acetonitrile
2-(oxan-4-yl)acetonitrile
More...

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

CCRIS 4693 [DBID]
ZINC02541315 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15729]
    • Safety:

      20/21/22 Novochemy [NC-15729]
      20/21/36/37/39 Novochemy [NC-15729]
      GHS07; GHS09 Novochemy [NC-15729]
      H304; H403 Novochemy [NC-15729]
      Harmful/Irritant SynQuest 4H37-1-6N
      Irritant SynQuest 4H37-1-6N, 58627
      P332+P313; P305+P351+P338 Novochemy [NC-15729]
      R22 Novochemy [NC-15729]
      Warning Novochemy [NC-15729]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 244.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 101.8±13.7 °C
Index of Refraction: 1.441
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.63
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.63
Polar Surface Area: 33 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 128.5±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9471
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0934e+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 :   6.17E-008  atm-m3/mole
   Group Method:   2.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -5.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6476
   Biowin2 (Non-Linear Model)     :   0.9203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8315  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5536
   Biowin6 (MITI Non-Linear Model):   0.5708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1642
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 6.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  7.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  5.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6278 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.85
      Log Koc:  0.993 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+004  hours   (442.4 days)
    Half-Life from Model Lake : 1.159E+005  hours   (4830 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.699           11.3         1000       
   Water     40.1            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0785          3.24e+003    0          
     Persistence Time: 447 hr




                    

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