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ChemSpider 2D Image | N-Ethyltetrahydro-2H-pyran-4-amine | C7H15NO

N-Ethyltetrahydro-2H-pyran-4-amine

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID9139738

More details:






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

211814-15-2 [RN]
2H-Pyran-4-amine, N-ethyltetrahydro- [ACD/Index Name]
ethyl-(tetrahydro-pyran-4-yl)-amine
MFCD06658446 [MDL number]
N-Ethyltetrahydro-2H-pyran-4-amin [German] [ACD/IUPAC Name]
N-Ethyltetrahydro-2H-pyran-4-amine [ACD/IUPAC Name]
N-Éthyltétrahydro-2H-pyran-4-amine [French] [ACD/IUPAC Name]
[211814-15-2]
'211814-15-2
2H-3,4,5,6-tetrahydropyran-4-ylethylamine
More...

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

CCRIS 4693 [DBID]
MFCD10568363 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31817]
    • Safety:

      20/21/22 Novochemy [NC-31817]
      20/21/36/37/39 Novochemy [NC-31817]
      GHS07; GHS09 Novochemy [NC-31817]
      H332; H403 Novochemy [NC-31817]
      P332+P313; P305+P351+P338 Novochemy [NC-31817]
      Warning Novochemy [NC-31817]
      Xn Novochemy [NC-31817]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 186.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 67.9±14.8 °C
Index of Refraction: 1.451
Molar Refractivity: 37.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 140.4±5.0 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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.807e+005
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -5.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.2413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5037
   Biowin6 (MITI Non-Linear Model):   0.4181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2619
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 6.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  9.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2066 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.33
      Log Koc:  1.467 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+004  hours   (825.3 days)
    Half-Life from Model Lake : 2.162E+005  hours   (9007 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       0.209           2.12         1000       
   Water     42.3            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 401 hr




                    

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