ChemSpider 2D Image | 3,4-Diaminopyridine | C5H7N3

3,4-Diaminopyridine

  • Molecular FormulaC5H7N3
  • Average mass109.129 Da
  • Monoisotopic mass109.063995 Da
  • ChemSpider ID5705

More details:



Featured data source



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

3,4-DAP
3,4-Diaminopyridine [Wiki]
3,4-Pyridindiamin [German] [ACD/IUPAC Name]
3,4-Pyridinediamine [ACD/IUPAC Name]
3,4-Pyridinediamine [French] [ACD/IUPAC Name]
3-Pyridinamine, 1,4-dihydro-4-imino- [ACD/Index Name]
54-96-6 [RN]
amifampridina [Spanish] [INN]
amifampridine [French] [INN]
Amifampridine [INN] [USAN]
More...

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

33330_FLUKA [DBID]
AC-907/34116043 [DBID]
BRN 0110232 [DBID]
D7148_SIGMA [DBID]
MFCD00006401 [DBID]
NSC 521760 [DBID]
NSC521760 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 230.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.0±27.3 °C
Index of Refraction: 1.646
Molar Refractivity: 29.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 82.4±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    MP  (exp database):  120.8 deg C
    Subcooled liquid VP: 0.0146 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):  8.292e+005
       log Kow used: -1.03 (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:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-013  atm-m3/mole
   Group Method:   9.96E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -10.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0735
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6352
 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):  1.95 Pa (0.0146 mm Hg)
  Log Koa (Koawin est  ): 9.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  0.000635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-005 
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.0484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4657 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.04
      Log Koc:  1.869 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.141E+008  hours   (2.559E+007 days)
    Half-Life from Model Lake : 6.699E+009  hours   (2.791E+008 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       1.4e-005        7.67         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form