ChemSpider 2D Image | 2-({[(2-Isopropylidenehydrazino)carbonyl]oxy}methyl)-2-methylpentyl 2-isopropylidenehydrazinecarboxylate | C15H28N4O4

2-({[(2-Isopropylidenehydrazino)carbonyl]oxy}methyl)-2-methylpentyl 2-isopropylidenehydrazinecarboxylate

  • Molecular FormulaC15H28N4O4
  • Average mass328.407 Da
  • Monoisotopic mass328.211060 Da
  • ChemSpider ID105084

More details:






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

2-({[(2-Isopropylidenehydrazino)carbonyl]oxy}methyl)-2-methylpentyl 2-isopropylidenehydrazinecarboxylate [ACD/IUPAC Name]
2-({[(2-Isopropylidenhydrazino)carbonyl]oxy}methyl)-2-methylpentyl-2-isopropylidenhydrazincarboxylat [German] [ACD/IUPAC Name]
2-Isopropylidènehydrazinecarboxylate de 2-({[(2-isopropylidènehydrazino)carbonyl]oxy}méthyl)-2-méthylpentyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-(1-methylethylidene)-, 2-methyl-2-propyl-1,3-propanediyl ester [ACD/Index Name]
25652-07-7 [RN]
26345-59-5 [RN]
2-METHYL-2-[({[2-(PROPAN-2-YLIDENE)HYDRAZINYL]CARBONYL}OXY)METHYL]PENTYL 2-(PROPAN-2-YLIDENE)HYDRAZINECARBOXYLATE
2-Methyl-2-propyl-1,3-propanediol N,N'-bis(isopropylimino)dicarbamate

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.496
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.24
ACD/KOC (pH 5.5): 398.99
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.31
ACD/KOC (pH 7.4): 399.99
Polar Surface Area: 101 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 35.1±7.0 dyne/cm
Molar Volume: 300.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 4.16E-005 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):  0.4931
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.313E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4073
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1284
 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):  0.00555 Pa (4.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000541 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9942 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.791E+004
      Log Koc:  4.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.367E-005  L/mol-sec
  Kb Half-Life at pH 8:     409.225  years  
  Kb Half-Life at pH 7:    4092.249  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.113 (BCF = 1296)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+005  hours   (1.078E+004 days)
    Half-Life from Model Lake : 2.823E+006  hours   (1.176E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.024           12.8         1000       
   Water     8.62            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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