ChemSpider 2D Image | Ethyl 4-(carbamoylhydrazono)pentanoate | C8H15N3O3

Ethyl 4-(carbamoylhydrazono)pentanoate

  • Molecular FormulaC8H15N3O3
  • Average mass201.223 Da
  • Monoisotopic mass201.111343 Da
  • ChemSpider ID200171

More details:






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

14923-67-2 [RN]
4-(Carbamoylhydrazono)pentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(carbamoylhydrazono)pentanoate [ACD/IUPAC Name]
Ethyl 4-[2-(aminocarbonyl)hydrazinylidene]pentanoate
Ethyl-4-(carbamoylhydrazono)pentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 4-[2-(aminocarbonyl)hydrazinylidene]-, ethyl ester [ACD/Index Name]
ETHYL (4E)-4-(CARBAMOYLHYDRAZINYLIDENE)PENTANOATE
ethyl 4-(carbamoylhydrazinylidene)pentanoate
Pentanoic acid,4-[2-(aminocarbonyl)hydrazinylidene]-, ethyl ester

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: 1.513
Molar Refractivity: 50.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.37
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.39
Polar Surface Area: 94 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 166.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000308 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):  2249
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.263E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8259
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6063
   Biowin6 (MITI Non-Linear Model):   0.6201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9268
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0411 Pa (0.000308 mm Hg)
  Log Koa (Koawin est  ): 11.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-005 
       Octanol/air (Koa) model:  0.0263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00263 
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5981 E-12 cm3/molecule-sec
      Half-Life =     1.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.73
      Log Koc:  1.879 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.457 (BCF = 2.861)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+008  hours   (4.793E+006 days)
    Half-Life from Model Lake : 1.255E+009  hours   (5.229E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000151        45.9         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 652 hr




                    

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