ChemSpider 2D Image | N-NITROSO-N-METHYLOCTYLAMINE | C9H20N2O

N-NITROSO-N-METHYLOCTYLAMINE

  • Molecular FormulaC9H20N2O
  • Average mass172.268 Da
  • Monoisotopic mass172.157562 Da
  • ChemSpider ID33800

More details:

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

1-Octanamine, N-methyl-N-nitroso- [ACD/Index Name]
34423-54-6 [RN]
N-Methyl-N-nitroso-1-octanamin [German] [ACD/IUPAC Name]
N-Methyl-N-nitroso-1-octanamine [ACD/IUPAC Name]
N-Méthyl-N-nitroso-1-octanamine [French] [ACD/IUPAC Name]
N-NITROSO-N-METHYLOCTYLAMINE
1-Methyl-1-octyl-2-oxohydrazine
1-Octylamine, N-methyl-N-nitroso-
METHYL(NITROSO)OCTYLAMINE
MFCD01711043
More...

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

3G90K760MB [DBID]
BRN 4372422 [DBID]
CCRIS 1368 [DBID]
UNII:3G90K760MB [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 268.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 116.2±18.7 °C
Index of Refraction: 1.459
Molar Refractivity: 51.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.84
ACD/KOC (pH 5.5): 2165.72
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.84
ACD/KOC (pH 7.4): 2165.72
Polar Surface Area: 33 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 31.5±7.0 dyne/cm
Molar Volume: 188.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00615  (Modified Grain method)
    Subcooled liquid VP: 0.00692 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):  244.1
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  387.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-005  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.711E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -3.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2495
   Biowin2 (Non-Linear Model)     :   0.2989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3418
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5411
 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):  0.923 Pa (0.00692 mm Hg)
  Log Koa (Koawin est  ): 6.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-006 
       Octanol/air (Koa) model:  2.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000117 
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3302 E-12 cm3/molecule-sec
      Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2906
      Log Koc:  3.463 

 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 = 1.455 (BCF = 28.53)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      68.75  hours   (2.864 days)
    Half-Life from Model Lake :        860  hours   (35.83 days)

 Removal In Wastewater Treatment:
    Total removal:               4.91  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.578           12.6         1000       
   Water     20.1            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.297           8.1e+003     0          
     Persistence Time: 966 hr

Click to predict properties on the Chemicalize site


Advertisement