ChemSpider 2D Image | 2-[(S)-[(4S,5S)-4,5-Bis{[(2,3-dimethyl-2-butanyl)oxy]methyl}-1,3-dioxolan-2-yl](phenyl)methyl]-1,1-dimethylhydrazine | C26H46N2O4

2-[(S)-[(4S,5S)-4,5-Bis{[(2,3-dimethyl-2-butanyl)oxy]methyl}-1,3-dioxolan-2-yl](phenyl)methyl]-1,1-dimethylhydrazine

  • Molecular FormulaC26H46N2O4
  • Average mass450.654 Da
  • Monoisotopic mass450.345764 Da
  • ChemSpider ID9012580

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(S)-[(4S,5S)-4,5-Bis{[(2,3-dimethyl-2-butanyl)oxy]methyl}-1,3-dioxolan-2-yl](phenyl)methyl]-1,1-dimethylhydrazin [German] [ACD/IUPAC Name]
2-[(S)-[(4S,5S)-4,5-Bis{[(2,3-dimethyl-2-butanyl)oxy]methyl}-1,3-dioxolan-2-yl](phenyl)methyl]-1,1-dimethylhydrazine [ACD/IUPAC Name]
2-[(S)-[(4S,5S)-4,5-Bis{[(2,3-diméthyl-2-butanyl)oxy]méthyl}-1,3-dioxolan-2-yl](phényl)méthyl]-1,1-diméthylhydrazine [French] [ACD/IUPAC Name]
Hydrazine, 2-[(S)-[(4S,5S)-4,5-bis[(1,1,2-trimethylpropoxy)methyl]-1,3-dioxolan-2-yl]phenylmethyl]-1,1-dimethyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 518.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.2±32.9 °C
Index of Refraction: 1.491
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 110.68
ACD/KOC (pH 5.5): 366.17
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2723.62
ACD/KOC (pH 7.4): 9010.71
Polar Surface Area: 52 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 452.7±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-009  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  0.5326
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3342.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.428E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0962
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7663  (months      )
   Biowin4 (Primary Survey Model) :   2.8566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7902
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0444
 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):  4.07E-005 Pa (3.05E-007 mm Hg)
  Log Koa (Koawin est  ): 16.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  3.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.727 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0220 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1201
      Log Koc:  3.079 

 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 = 2.404 (BCF = 253.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.123E+010  hours   (2.551E+009 days)
    Half-Life from Model Lake : 6.679E+011  hours   (2.783E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.28e-007       1.7          1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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