ChemSpider 2D Image | 2-Methyl-2-propanyl 2-(1,3-dichloro-2-propanylidene)hydrazinecarboxylate | C8H14Cl2N2O2

2-Methyl-2-propanyl 2-(1,3-dichloro-2-propanylidene)hydrazinecarboxylate

  • Molecular FormulaC8H14Cl2N2O2
  • Average mass241.115 Da
  • Monoisotopic mass240.043228 Da
  • ChemSpider ID2384811

More details:






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

2-(1,3-Dichloro-2-propanylidène)hydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-(1,3-dichloro-2-propanylidene)hydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-(1,3-dichlor-2-propanyliden)hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[2-chloro-1-(chloromethyl)ethylidene]-, 1,1-dimethylethyl ester [ACD/Index Name]
354768-04-0 [RN]
MFCD02067880
N'-(2-Chloro-1-chloromethyl-ethylidene)-hydrazinecarboxylic acid tert-butyl ester
tert-butyl 2-(1,3-dichloropropan-2-ylidene)hydrazinecarboxylate
tert-butyl N-(1,3-dichloropropan-2-ylideneamino)carbamate

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

BAS 01426780 [DBID]
ZINC04503241 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.493
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.59
ACD/KOC (pH 5.5): 354.36
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.57
ACD/KOC (pH 7.4): 340.28
Polar Surface Area: 51 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 196.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000903  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  36.87
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.770E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2260
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1078  (months      )
   Biowin4 (Primary Survey Model) :   3.1452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1647
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2858
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 8.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  0.000242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0749 E-12 cm3/molecule-sec
      Half-Life =     2.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  987
      Log Koc:  2.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.683E-005  L/mol-sec
  Kb Half-Life at pH 8:     818.450  years  
  Kb Half-Life at pH 7:    8184.498  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.875 (BCF = 75.04)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+004  hours   (699 days)
    Half-Life from Model Lake : 1.831E+005  hours   (7631 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.202           63           1000       
   Water     10.7            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.613           1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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