ChemSpider 2D Image | 2-Methyl-3-amino-4-methoxymethyl-5-aminomethylpyridine | C9H15N3O

2-Methyl-3-amino-4-methoxymethyl-5-aminomethylpyridine

  • Molecular FormulaC9H15N3O
  • Average mass181.235 Da
  • Monoisotopic mass181.121506 Da
  • ChemSpider ID125284

More details:






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

[5-amino-4-(methoxymethyl)-6-methyl-3-pyridinyl]methylamine
2-Methyl-3-amino-4-methoxymethyl-5-aminomethylpyridine
3-Pyridinemethanamine, 5-amino-4-(methoxymethyl)-6-methyl- [ACD/Index Name]
5-(Aminomethyl)-4-(methoxymethyl)-2-methyl-3-pyridinamin [German] [ACD/IUPAC Name]
5-(Aminomethyl)-4-(methoxymethyl)-2-methyl-3-pyridinamine [ACD/IUPAC Name]
5-(Aminométhyl)-4-(méthoxyméthyl)-2-méthyl-3-pyridinamine [French] [ACD/IUPAC Name]
5-Aminomethyl-4-methoxymethyl-2-methyl-pyridin-3-ylamine
35623-09-7 [RN]
3-AMINO-5-AMINOMETHYL-4-METHOXYMETHYL-2-METHYLPYRIDINE
5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/11366558 [DBID]
BAS 00293085 [DBID]
CBDivE_012961 [DBID]
NSC14177 [DBID]
SDCCGMLS-0022051.P002 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.5±26.5 °C
Index of Refraction: 1.577
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.45
Polar Surface Area: 74 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 160.4±3.0 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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000597 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: -1.06 (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
       Aromatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -12.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1341
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5579
 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):  0.0796 Pa (0.000597 mm Hg)
  Log Koa (Koawin est  ): 11.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-005 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1545 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.97
      Log Koc:  1.756 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+011  hours   (8.149E+009 days)
    Half-Life from Model Lake : 2.134E+012  hours   (8.89E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.66e-008       2.29         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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