(1E,1'E)-2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis[N-hydroxy-3,5-bis(2-methyl-2-propanyl)-2,4-cyclopentadien-1-imine]

Molecular FormulaC₂₈H₄₂N₄O₂
Average mass466.659 Da
Monoisotopic mass466.330780 Da
ChemSpider ID18315322

- Double-bond stereo

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Names and Synonyms

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

(1E,1'E)-2,2'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]bis[N-hydroxy-3,5-bis(2-methyl-2-propanyl)-2,4-cyclopentadien-1-imin] [German] [ACD/IUPAC Name]

(1E,1'E)-2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis[N-hydroxy-3,5-bis(2-methyl-2-propanyl)-2,4-cyclopentadien-1-imine] [ACD/IUPAC Name]

(1E,1'E)-2,2'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]bis[N-hydroxy-3,5-bis(2-méthyl-2-propanyl)-2,4-cyclopentadién-1-imine] [French] [ACD/IUPAC Name]

1,3-Cyclopentadiene-1-carboxaldehyde, 2,4-bis(1,1-dimethylethyl)-5-(hydroxyimino)-, 2-[(1E)-[(5E)-2,4-bis(1,1-dimethylethyl)-5-(hydroxyimino)-1,3-cyclopentadien-1-yl]methylene]hydrazone, (5E)- [ACD/Index Name]

2,4-ditert-butyl-5-(hydroxyimino)-1,3-cyclopentadiene-1-carbaldehyde {[2,4-ditert-butyl-5-(hydroxyimino)-1,3-cyclopentadien-1-yl]methylene}hydrazone

353268-95-8 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.0±0.1 g/cm³
Boiling Point:	575.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization:	99.0±6.0 kJ/mol
Flash Point:	391.1±19.4 °C
Index of Refraction:	1.536
Molar Refractivity:	140.3±0.5 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	9.65
ACD/LogD (pH 5.5):	8.06
ACD/BCF (pH 5.5):	608885.88
ACD/KOC (pH 5.5):	351580.13
ACD/LogD (pH 7.4):	8.53
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	1031358.44
Polar Surface Area:	90 Å²
Polarizability:	55.6±0.5 10^-24cm³
Surface Tension:	33.8±7.0 dyne/cm
Molar Volume:	450.3±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) =  11.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-015  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  9.52e-008
       log Kow used: 11.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3271e-006 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 :   7.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.81  (KowWin est)
  Log Kaw used:  -6.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2103
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3194  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5607  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4898
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9344
 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):  7.64E-011 Pa (5.73E-013 mm Hg)
  Log Koa (Koawin est  ): 18.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+004 
       Octanol/air (Koa) model:  5.5E+005 
   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 = 575.8874 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.373 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   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    :  5.986E+008
      Log Koc:  8.777 

 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: 11.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+005  hours   (7465 days)
    Half-Life from Model Lake : 1.955E+006  hours   (8.144E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00168         0.381        1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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(1E,1'E)-2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis[N-hydroxy-3,5-bis(2-methyl-2-propanyl)-2,4-cyclopentadien-1-imine]

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