ChemSpider 2D Image | 2-(1,1-Dimethoxy-2-propanylidene)hydrazinecarboxamide | C6H13N3O3

2-(1,1-Dimethoxy-2-propanylidene)hydrazinecarboxamide

  • Molecular FormulaC6H13N3O3
  • Average mass175.186 Da
  • Monoisotopic mass175.095688 Da
  • ChemSpider ID216256

More details:

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

2-(1,1-Dimethoxy-2-propanyliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
2-(1,1-Dimethoxy-2-propanylidene)hydrazinecarboxamide [ACD/IUPAC Name]
2-(1,1-Diméthoxy-2-propanylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-(2,2-dimethoxy-1-methylethylidene)- [ACD/Index Name]

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

NSC106337 [DBID]
NSC60862 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.489
Molar Refractivity: 41.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.38
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.38
Polar Surface Area: 86 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 143.0±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000645  (Modified Grain method)
    Subcooled liquid VP: 0.00235 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):  3615
       log Kow used: -0.12 (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 :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.113E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0306
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0830
 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):  0.313 Pa (0.00235 mm Hg)
  Log Koa (Koawin est  ): 10.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  0.00386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000346 
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5600 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.567E+008  hours   (2.736E+007 days)
    Half-Life from Model Lake : 7.164E+009  hours   (2.985E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.77e-005       20.4         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

Click to predict properties on the Chemicalize site


Advertisement