ChemSpider 2D Image | N'-{6-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl}-2-phenylacetohydrazide | C24H25N7O5

N'-{6-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl}-2-phenylacetohydrazide

  • Molecular FormulaC24H25N7O5
  • Average mass491.499 Da
  • Monoisotopic mass491.191711 Da
  • ChemSpider ID12064217

More details:

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

benzeneacetic acid, 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]hydrazide
N'-{6-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl}-2-phenylacetohydrazide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 670.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.0±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 169.19
ACD/KOC (pH 5.5): 1089.12
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.38
ACD/KOC (pH 7.4): 2403.56
Polar Surface Area: 138 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 75.3±3.0 dyne/cm
Molar Volume: 343.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-017  (Modified Grain method)
    Subcooled liquid VP: 1.42E-013 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):  8.49
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.488E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -22.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2446
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5448  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0287
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5415
 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):  1.89E-011 Pa (1.42E-013 mm Hg)
  Log Koa (Koawin est  ): 24.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+005 
       Octanol/air (Koa) model:  1.36E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.9307 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.415E+004
      Log Koc:  4.870 

 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 = 1.086 (BCF = 12.18)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+021  hours   (5.866E+019 days)
    Half-Life from Model Lake : 1.536E+022  hours   (6.399E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       4.62e-011       1.45         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

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