ChemSpider 2D Image | QT1750000 | C6H7N3O

QT1750000

  • Molecular FormulaC6H7N3O
  • Average mass137.139 Da
  • Monoisotopic mass137.058914 Da
  • ChemSpider ID10641

More details:






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

209-041-0 [EINECS]
3-Pyridinecarboxylic acid, hydrazide [ACD/Index Name]
553-53-7 [RN]
MFCD00006383 [MDL number]
NICOTINIC ACID HYDRAZIDE
Nicotinic acid, hydrazide
Nicotinic hydrazide
NicotinicHydrazide
Nicotinohydrazid [German] [ACD/IUPAC Name]
Nicotinohydrazide [ACD/IUPAC Name]
More...

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

AF1LLO72TM [DBID]
107425_ALDRICH [DBID]
AI3-17494 [DBID]
AIDS008920 [DBID]
AIDS-008920 [DBID]
CCRIS 1374 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 18775 [DBID]
NSC 36088 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.93
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.02
Polar Surface Area: 68 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 110.2±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000396 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):  2.087e+004
       log Kow used: -0.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.012E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5277
   Biowin2 (Non-Linear Model)     :   0.3597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0695
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0954
 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):  0.0528 Pa (0.000396 mm Hg)
  Log Koa (Koawin est  ): 11.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-005 
       Octanol/air (Koa) model:  0.0769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00205 
       Mackay model           :  0.00452 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8373 E-12 cm3/molecule-sec
      Half-Life =     1.832 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.63
      Log Koc:  1.998 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.666E+010  hours   (2.361E+009 days)
    Half-Life from Model Lake : 6.182E+011  hours   (2.576E+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       1.7e-007        44           1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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