ChemSpider 2D Image | Isopropyl nitrite | C3H7NO2

Isopropyl nitrite

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

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

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]
208-779-0 [EINECS]
2-Propanol nitrite
4-01-00-01474 [Beilstein]
541-42-4 [RN]
ISOPROPANOL NITRITE
iso-Propyl nitrite
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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

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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