ChemSpider 2D Image | 1,3-Dimethyl-2-nitrosobenzene | C8H9NO

1,3-Dimethyl-2-nitrosobenzene

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID90641

More details:

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

1,3-Dimethyl-2-nitrosobenzene [ACD/IUPAC Name]
1,3-Diméthyl-2-nitrosobenzène [French] [ACD/IUPAC Name]
1,3-Dimethyl-2-nitrosobenzol [German] [ACD/IUPAC Name]
19519-71-2 [RN]
Benzene, 1,3-dimethyl-2-nitroso- [ACD/Index Name]
1996-54-9 [RN]

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

AIDS128532 [DBID]
AIDS-128532 [DBID]
NSC 285113 [DBID]
NSC285113 [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: 232.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 90.4±29.6 °C
Index of Refraction: 1.520
Molar Refractivity: 40.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.37
ACD/KOC (pH 5.5): 517.05
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.37
ACD/KOC (pH 7.4): 517.05
Polar Surface Area: 29 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 33.1±7.0 dyne/cm
Molar Volume: 132.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.886  (Modified Grain method)
    Subcooled liquid VP: 0.979 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):  261.2
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.033E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -2.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.9041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7508  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.4009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  131 Pa (0.979 mm Hg)
  Log Koa (Koawin est  ): 5.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-008 
       Octanol/air (Koa) model:  7.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-007 
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  6.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9306 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.5
      Log Koc:  2.374 

 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 = 1.577 (BCF = 37.79)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.09  hours
    Half-Life from Model Lake :      218.5  hours   (9.105 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.14  percent
    Total to Air:                3.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             13.6         1000       
   Water     22.9            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.356           3.24e+003    0          
     Persistence Time: 433 hr

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