ChemSpider 2D Image | 2-Cyano-2-propanyl nitrate | C4H6N2O3

2-Cyano-2-propanyl nitrate

  • Molecular FormulaC4H6N2O3
  • Average mass130.102 Da
  • Monoisotopic mass130.037842 Da
  • ChemSpider ID195275

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

2-Cyan-2-propanylnitrat [German] [ACD/IUPAC Name]
2-Cyano-2-propanyl nitrate [ACD/IUPAC Name]
Nitrate de 2-cyano-2-propanyle [French] [ACD/IUPAC Name]
Propanenitrile, 2-methyl-2-(nitrooxy)- [ACD/Index Name]
1-cyano-1-methylethyl nitrate
2-cyanopropan-2-yl nitrate
2-METHYL-2-(NITROOXY)PROPANENITRILE
40561-27-1 [RN]
5342-94-9 [RN]
http:////www.amadischem.com/proen/537112/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC13415 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 195.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 71.8±22.6 °C
Index of Refraction: 1.440
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.84
ACD/KOC (pH 5.5): 152.04
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.84
ACD/KOC (pH 7.4): 152.04
Polar Surface Area: 79 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 107.1±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3481
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8087
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4652
   Biowin6 (MITI Non-Linear Model):   0.3639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  46.9 Pa (0.352 mm Hg)
  Log Koa (Koawin est  ): 6.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-008 
       Octanol/air (Koa) model:  9.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.31E-006 
       Mackay model           :  5.11E-006 
       Octanol/air (Koa) model:  7.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4144 E-12 cm3/molecule-sec
      Half-Life =    25.811 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 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 = 0.343 (BCF = 2.201)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4607  hours   (191.9 days)
    Half-Life from Model Lake : 5.035E+004  hours   (2098 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.34            619          1000       
   Water     37.9            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 949 hr




                    

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