ChemSpider 2D Image | RA0802000 | C4H9NO2

RA0802000

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID10444

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Featured data source



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

1,1-Dimethylethyl nitrite
208-757-0 [EINECS]
2-Methyl-2-propanyl nitrite [ACD/IUPAC Name]
2-Methyl-2-propanylnitrit [German] [ACD/IUPAC Name]
4-01-00-01622 [Beilstein]
4-01-00-01622 (Beilstein Handbook Reference) [Beilstein]
540-80-7 [RN]
MFCD00002055 [MDL number]
Nitrite de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Nitrous acid, 1,1-dimethylethyl ester [ACD/Index Name]
More...

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

4780H7U8LU [DBID]
20370_FLUKA [DBID]
235385_ALDRICH [DBID]
BRN 1209339 [DBID]
CCRIS 2098 [DBID]
UNII:4780H7U8LU [DBID]
UNII-4780H7U8LU [DBID]
ZINC03861664 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 63.5±9.0 °C at 760 mmHg
Vapour Pressure: 183.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -21.4±13.2 °C
Index of Refraction: 1.402
Molar Refractivity: 26.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.10
ACD/KOC (pH 5.5): 155.49
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.10
ACD/KOC (pH 7.4): 155.49
Polar Surface Area: 39 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 27.1±7.0 dyne/cm
Molar Volume: 107.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  175  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  63 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1388
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1374.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -2.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5145
   Biowin2 (Non-Linear Model)     :   0.4554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4742
   Biowin6 (MITI Non-Linear Model):   0.5015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  2.29E+004 Pa (172 mm Hg)
  Log Koa (Koawin est  ): 4.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-010 
       Octanol/air (Koa) model:  6.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-009 
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  5.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6318 E-12 cm3/molecule-sec
      Half-Life =    16.928 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.6E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 1.028 (BCF = 10.66)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.922  hours
    Half-Life from Model Lake :      138.8  hours   (5.785 days)

 Removal In Wastewater Treatment:
    Total removal:               9.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                7.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            406          1000       
   Water     25.8            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 374 hr




                    

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