ChemSpider 2D Image | Isopropyl nitrite | C3H7NO2

Isopropyl nitrite

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID10466

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208-779-0 [EINECS]
541-42-4 [RN]
Isopropyl nitrite [ACD/IUPAC Name]
Isopropylnitrit [German] [ACD/IUPAC Name]
Nitrite d'isopropyle [French] [ACD/IUPAC Name]
Nitrous acid, 1-methylethyl ester [ACD/Index Name]
2-Propanol nitrite
4-01-00-01474 [Beilstein]
4-01-00-01474 (Beilstein Handbook Reference) [Beilstein]
EINECS 208-779-0

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

BRN 1698878 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 39.0±9.0 °C at 760 mmHg
    Vapour Pressure: 458.2±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 27.2±3.0 kJ/mol
    Flash Point: -36.8±13.2 °C
    Index of Refraction: 1.405
    Molar Refractivity: 21.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.30
    ACD/KOC (pH 5.5): 98.95
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.30
    ACD/KOC (pH 7.4): 98.95
    Polar Surface Area: 39 Å2
    Polarizability: 8.4±0.5 10-24cm3
    Surface Tension: 27.9±7.0 dyne/cm
    Molar Volume: 86.9±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) =  1.79
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  40.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -60.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  432  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  40 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3701
           log Kow used: 1.79 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2784.6 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.368E-002 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.79  (KowWin est)
      Log Kaw used:  -2.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.118
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7051
       Biowin2 (Non-Linear Model)     :   0.8511
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0023  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7192  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3972
       Biowin6 (MITI Non-Linear Model):   0.4732
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5111
     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):  5.73E+004 Pa (430 mm Hg)
      Log Koa (Koawin est  ): 4.118
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.23E-011 
           Octanol/air (Koa) model:  3.22E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.89E-009 
           Mackay model           :  4.19E-009 
           Octanol/air (Koa) model:  2.58E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.8138 E-12 cm3/molecule-sec
          Half-Life =    13.144 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.04E-009 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  124.9
          Log Koc:  2.096 
     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 = 0.679 (BCF = 4.77)
           log Kow used: 1.79 (estimated)
     Volatilization from Water:
        Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      5.769  hours
        Half-Life from Model Lake :      142.1  hours   (5.92 days)
     Removal In Wastewater Treatment:
        Total removal:               7.51  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  percent
        Total to Air:                5.51  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       12.5            315          1000       
       Water     32              360          1000       
       Soil      55.4            720          1000       
       Sediment  0.0924          3.24e+003    0          
         Persistence Time: 334 hr

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