ChemSpider 2D Image | savapyrin | C14H18N6O

savapyrin

  • Molecular FormulaC14H18N6O
  • Average mass286.332 Da
  • Monoisotopic mass286.154205 Da
  • ChemSpider ID86854

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Diamino-2'-butyloxy-3,5'-azopyridine
2,6-Pyridinediamine, 3-[(E)-2-(6-butoxy-3-pyridinyl)diazenyl]- [ACD/Index Name]
210-506-5 [EINECS]
3-[(6-Butoxy-3-pyridinyl)azo]-2,6-pyridinediamine
3-[(E)-(6-Butoxy-3-pyridinyl)diazenyl]-2,6-pyridindiamin [German] [ACD/IUPAC Name]
3-[(E)-(6-Butoxy-3-pyridinyl)diazenyl]-2,6-pyridinediamine [ACD/IUPAC Name]
3-[(E)-(6-Butoxy-3-pyridinyl)diazényl]-2,6-pyridinediamine [French] [ACD/IUPAC Name]
3-[(E)-(6-Butoxypyridin-3-yl)diazenyl]pyridine-2,6-diamine
3-[2-(6-Butoxy-3-pyridinyl)diazenyl]-2,6-pyridinediamine
617-19-6 [RN]
More...

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

MFCD00006330 [DBID]
NCIOpen2_002434 [DBID]
NSC60037 [DBID]
NSC67201 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 79.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.68
ACD/KOC (pH 5.5): 1187.54
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.90
ACD/KOC (pH 7.4): 1189.46
Polar Surface Area: 112 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 219.0±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-008  (Modified Grain method)
    MP  (exp database):  129 deg C
    Subcooled liquid VP: 3.66E-007 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):  4.651
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1016.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -15.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1669
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8080  (months      )
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1830
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9441
 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):  4.88E-005 Pa (3.66E-007 mm Hg)
  Log Koa (Koawin est  ): 19.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0615 
       Octanol/air (Koa) model:  5.89E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3448 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3905
      Log Koc:  3.592 

 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 = 1.000 (BCF = 10)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+014  hours   (1.04E+013 days)
    Half-Life from Model Lake : 2.722E+015  hours   (1.134E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       3.05e-011       1.21         1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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