ChemSpider 2D Image | Methyl 1-(3-amino-3-oxopropyl)-2,2-dimethylhydrazinecarboxylate | C7H15N3O3

Methyl 1-(3-amino-3-oxopropyl)-2,2-dimethylhydrazinecarboxylate

  • Molecular FormulaC7H15N3O3
  • Average mass189.212 Da
  • Monoisotopic mass189.111343 Da
  • ChemSpider ID2290533

More details:

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

1-(3-Amino-3-oxopropyl)-2,2-diméthylhydrazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 1-(3-amino-3-oxopropyl)-2,2-dimethyl-, methyl ester [ACD/Index Name]
Methyl 1-(3-amino-3-oxopropyl)-2,2-dimethylhydrazinecarboxylate [ACD/IUPAC Name]
Methyl-1-(3-amino-3-oxopropyl)-2,2-dimethylhydrazincarboxylat [German] [ACD/IUPAC Name]
3-(2,2-Dimethyl-1-methoxycarbonylhydrazino)propionamide
3-[1-(METHOXYCARBONYL)-2,2-DIMETHYLHYDRAZIN-1-YL]PROPANAMIDE
96804-11-4 [RN]
HYDRAZINECARBOXYLIC ACID 1-(3-AMINO-3-OXOPROPYL)-2,2-DIMETHYL-,METHY L ESTER

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

Density: 1.2±0.1 g/cm3
Boiling Point: 328.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.7±28.4 °C
Index of Refraction: 1.492
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.80
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.81
Polar Surface Area: 76 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 162.9±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00036 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):  6.776e+004
       log Kow used: -1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.2435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0815
 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):  0.048 Pa (0.00036 mm Hg)
  Log Koa (Koawin est  ): 8.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-005 
       Octanol/air (Koa) model:  0.000219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00225 
       Mackay model           :  0.00498 
       Octanol/air (Koa) model:  0.0172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0635 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.56
      Log Koc:  1.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.177E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.866E+012  years  
  Kb Half-Life at pH 7: 1.866E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+009  hours   (6.003E+007 days)
    Half-Life from Model Lake : 1.572E+010  hours   (6.549E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.86e-006       7.12         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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