ChemSpider 2D Image | MFCD00010858 | C7H13NO4

MFCD00010858

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID2978240

More details:






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

2-(2-Nitroethoxy)tetrahydro-2H-pyran [ACD/IUPAC Name]
2-(2-Nitroethoxy)tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-(2-Nitroéthoxy)tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2-(2-Nitroethoxy)tetrahydropyran
2H-Pyran, tetrahydro-2-(2-nitroethoxy)- [ACD/Index Name]
75233-61-3 [RN]
MFCD00010858
Tetrahydro-2-(2-nitroethoxy)-2H-pyran
1-(2H-3,4,5,6-tetrahydropyran-2-yloxy)-2-nitroethane
2-(2-nitroethoxy)oxane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

296740_ALDRICH [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: 285.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 135.0±27.9 °C
Index of Refraction: 1.465
Molar Refractivity: 41.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 57.68
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 49.99
Polar Surface Area: 64 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 151.5±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0122  (Modified Grain method)
    Subcooled liquid VP: 0.0229 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):  5811
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-009  atm-m3/mole
   Group Method:   2.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.840E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0306
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3841
   Biowin6 (MITI Non-Linear Model):   0.2553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0670
 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):  3.05 Pa (0.0229 mm Hg)
  Log Koa (Koawin est  ): 7.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-007 
       Octanol/air (Koa) model:  6.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-005 
       Mackay model           :  7.86E-005 
       Octanol/air (Koa) model:  0.000493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5159 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-005 (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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+005  hours   (6471 days)
    Half-Life from Model Lake : 1.694E+006  hours   (7.06E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.105           10.9         1000       
   Water     37.2            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 565 hr




                    

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