ChemSpider 2D Image | 5,7-DIMETHYL[1,8]NAPHTHYRIDIN-2-AMINE | C10H11N3

5,7-DIMETHYL[1,8]NAPHTHYRIDIN-2-AMINE

  • Molecular FormulaC10H11N3
  • Average mass173.214 Da
  • Monoisotopic mass173.095291 Da
  • ChemSpider ID87883

More details:

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

1,8-Naphthyridin-2-amine, 5,7-dimethyl- [ACD/Index Name]
254-516-8 [EINECS]
2-amino-5,7-dimethyl-1,8-naphthyridine
39565-07-6 [RN]
5,7-DIMETHYL[1,8]NAPHTHYRIDIN-2-AMINE
5,7-Dimethyl-1,8-naphthyridin-2-amin [German] [ACD/IUPAC Name]
5,7-Dimethyl-1,8-naphthyridin-2-amine [ACD/IUPAC Name]
5,7-Diméthyl-1,8-naphtyridin-2-amine [French] [ACD/IUPAC Name]
MFCD00006732 [MDL number]
[39565-07-6] [RN]
More...

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

AE-848/01238037 [DBID]
BAS 09627561 [DBID]
CCRIS 4693 [DBID]
EU-0014044 [DBID]
Maybridge1_004724 [DBID]
NSC118392 [DBID]
ZINC00096070 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 338.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 185.4±13.7 °C
Index of Refraction: 1.671
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.01
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 12.60
ACD/KOC (pH 7.4): 196.11
Polar Surface Area: 52 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 144.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000322 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):  1319
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.137E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5407
   Biowin2 (Non-Linear Model)     :   0.4492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1467
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4716
 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):  0.0429 Pa (0.000322 mm Hg)
  Log Koa (Koawin est  ): 12.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-005 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00252 
       Mackay model           :  0.00556 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1429 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7968
      Log Koc:  3.901 

 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 = 0.791 (BCF = 6.175)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+009  hours   (8.275E+007 days)
    Half-Life from Model Lake : 2.167E+010  hours   (9.027E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       3.82e-006       4.2          1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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