ChemSpider 2D Image | 4,4'-(6-{2-[(7-Nitro-1,3-benzodioxol-5-yl)methylene]hydrazino}-2,4-pyrimidinediyl)dimorpholine | C20H23N7O6

4,4'-(6-{2-[(7-Nitro-1,3-benzodioxol-5-yl)methylene]hydrazino}-2,4-pyrimidinediyl)dimorpholine

  • Molecular FormulaC20H23N7O6
  • Average mass457.440 Da
  • Monoisotopic mass457.170990 Da
  • ChemSpider ID2129727

More details:

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

1,3-Benzodioxole-5-carboxaldehyde, 7-nitro-, 2-(2,6-di-4-morpholinyl-4-pyrimidinyl)hydrazone [ACD/Index Name]
4,4'-(6-{2-[(7-Nitro-1,3-benzodioxol-5-yl)methylen]hydrazino}-2,4-pyrimidindiyl)dimorpholin [German] [ACD/IUPAC Name]
4,4'-(6-{2-[(7-Nitro-1,3-benzodioxol-5-yl)methylene]hydrazino}-2,4-pyrimidinediyl)dimorpholine [ACD/IUPAC Name]
4,4'-(6-{2-[(7-Nitro-1,3-benzodioxol-5-yl)méthylène]hydrazino}-2,4-pyrimidinediyl)dimorpholine [French] [ACD/IUPAC Name]
7-nitro-1,3-benzodioxole-5-carbaldehyde (2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 713.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.4±35.7 °C
Index of Refraction: 1.732
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.82
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.00
Polar Surface Area: 139 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 70.8±7.0 dyne/cm
Molar Volume: 283.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 7.3E-011 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):  30.53
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -17.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6167
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3755  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6381  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4202
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0195
 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):  9.73E-009 Pa (7.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  308 
       Octanol/air (Koa) model:  4.12E+006 
   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 = 353.7658 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.769 Min
   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    :  343.4
      Log Koc:  2.536 

 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 = 0.428 (BCF = 2.681)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.912E+016  hours   (1.213E+015 days)
    Half-Life from Model Lake : 3.177E+017  hours   (1.324E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.24e-009       0.726        1000       
   Water     38.1            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  0.0979          3.89e+004    0          
     Persistence Time: 2.03e+003 hr

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