ChemSpider 2D Image | MFCD00870462 | C10H15N3O2

MFCD00870462

  • Molecular FormulaC10H15N3O2
  • Average mass209.245 Da
  • Monoisotopic mass209.116425 Da
  • ChemSpider ID94646

More details:

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

4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanol
200-659-6 [EINECS]
3-Pyridinemethanol, α-[3-(methylnitrosoamino)propyl]- [ACD/Index Name]
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol
4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanol, (1R)-
4-(methylnitrosoamino)-1--(3-pyridyl)-1-butanol
4-(N-METHYL-N-NITROSAMINO)-1-(3-PYRIDYL)BUTAN-1-OL
4-[Methyl(nitroso)amino]-1-(3-pyridinyl)-1-butanol [ACD/IUPAC Name]
4-[Methyl(nitroso)amino]-1-(3-pyridinyl)-1-butanol [German] [ACD/IUPAC Name]
4-[Méthyl(nitroso)amino]-1-(3-pyridinyl)-1-butanol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EN7PIX794W [DBID]
UNII:EN7PIX794W [DBID]
CCRIS 3049 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Metabolite; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3984

    • Chemical Class:

      A member of the class of nitrosamines that is butan-1-ol substituted by a pyridin-3-yl group at position 1 and by a methyl(nitroso)amino group at position 4. It is a major metabolite of nitrosamine 4- (methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), which is a carcinogen found in tobacco and responsible for inducing lung cancer in smokers. ChEBI CHEBI:82569

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 214.0±27.3 °C
Index of Refraction: 1.557
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.98
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.94
Polar Surface Area: 66 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 179.0±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-006 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):  1e+006
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.304E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1276
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1845
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2597
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 11.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  0.213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1444 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  505.2
      Log Koc:  2.703 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.553E+010  hours   (1.897E+009 days)
    Half-Life from Model Lake : 4.967E+011  hours   (2.07E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.45e-007       10.6         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

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