ChemSpider 2D Image | (2Z)-2-(6-Chloro-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-ylidene)hydrazinecarboxamide | C6H6ClN7O

(2Z)-2-(6-Chloro-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-ylidene)hydrazinecarboxamide

  • Molecular FormulaC6H6ClN7O
  • Average mass227.611 Da
  • Monoisotopic mass227.032242 Da
  • ChemSpider ID8760795

More details:

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

(2Z)-2-(6-Chlor-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-yliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2Z)-2-(6-Chloro-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-ylidene)hydrazinecarboxamide [ACD/IUPAC Name]
(2Z)-2-(6-Chloro-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-ylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)- [ACD/Index Name]
261717-68-4 [RN]
hydrazinecarboxamide,2-(6-chloro-1h-pyrazolo[3,4-d]pyrimidin-4-yl)-

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.844
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.09
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.93
Polar Surface Area: 122 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 125.2±3.0 dyne/cm
Molar Volume: 122.6±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) =  -1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  3.163e+004
       log Kow used: -1.54 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.54  (KowWin est)
  Log Kaw used:  -18.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4568
   Biowin2 (Non-Linear Model)     :   0.0963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3236
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3384
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 16.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  7.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6770 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.1
      Log Koc:  1.581 

 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: -1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.908E+016  hours   (1.629E+015 days)
    Half-Life from Model Lake : 4.264E+017  hours   (1.777E+016 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       1.48e-012       2.58         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


Advertisement