ChemSpider 2D Image | N'-tert-butyl(tert-butoxy)carbohydrazide | C9H20N2O2

N'-tert-butyl(tert-butoxy)carbohydrazide

  • Molecular FormulaC9H20N2O2
  • Average mass188.267 Da
  • Monoisotopic mass188.152481 Da
  • ChemSpider ID3000063

More details:

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

2-(2-Méthyl-2-propanyl)hydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-(2-methyl-2-propanyl)hydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-(2-methyl-2-propanyl)hydrazincarboxylat [German] [ACD/IUPAC Name]
60295-52-5 [RN]
Hydrazinecarboxylic acid, 2-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
N'-tert-butyl(tert-butoxy)carbohydrazide
[60295-52-5] [RN]
CC(C)(C)NNC(=O)OC(C)(C)C
MFCD04125557 [MDL number]
n'-tert-butyl(tert-butoxy)carbohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.444
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.03
    ACD/KOC (pH 5.5): 284.51
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.53
    ACD/KOC (pH 7.4): 292.06
    Polar Surface Area: 50 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 29.2±3.0 dyne/cm
    Molar Volume: 198.3±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):  224.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0774  (Modified Grain method)
    Subcooled liquid VP: 0.0957 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):  526.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2874e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.640E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -7.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2901
   Biowin2 (Non-Linear Model)     :   0.0426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  12.8 Pa (0.0957 mm Hg)
  Log Koa (Koawin est  ): 9.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-007 
       Octanol/air (Koa) model:  0.000631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.49E-006 
       Mackay model           :  1.88E-005 
       Octanol/air (Koa) model:  0.0481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7037 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.5
      Log Koc:  2.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.756E-008  L/mol-sec
  Kb Half-Life at pH 8: 3.251E+005  years  
  Kb Half-Life at pH 7: 3.251E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.084 (BCF = 12.13)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.037E+005  hours   (1.682E+004 days)
    Half-Life from Model Lake : 4.404E+006  hours   (1.835E+005 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       0.0158          3.85         1000       
   Water     18.6            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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