ChemSpider 2D Image | MFCD01104781 | C8H15N3O3

MFCD01104781

  • Molecular FormulaC8H15N3O3
  • Average mass201.223 Da
  • Monoisotopic mass201.111343 Da
  • ChemSpider ID17956692
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,3Z)-N,N-Diethyl-2,3-bis(hydroxyimino)butanamid [German] [ACD/IUPAC Name]
(2E,3Z)-N,N-Diethyl-2,3-bis(hydroxyimino)butanamide [ACD/IUPAC Name]
(2E,3Z)-N,N-Diéthyl-2,3-bis(hydroxyimino)butanamide [French] [ACD/IUPAC Name]
51903-65-2 [RN]
Butanamide, N,N-diethyl-2,3-bis(hydroxyimino)-, (2E,3Z)- [ACD/Index Name]
MFCD01104781
N,N-Diethyl-2,3-bis(hydroxyimino)butanamide [ACD/IUPAC Name]
N,N-diethyl-2,3-di(hydroxyimino)butanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 169.0±23.2 °C
Index of Refraction: 1.515
Molar Refractivity: 51.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.88
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 35.40
Polar Surface Area: 85 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 170.8±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-008  (Modified Grain method)
    Subcooled liquid VP: 2.72E-007 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):  420.8
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6665.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8619
   Biowin2 (Non-Linear Model)     :   0.9449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.1854
 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):  3.63E-005 Pa (2.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0827 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1606 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1207
      Log Koc:  3.082 

 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 = 1.113 (BCF = 12.97)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.864E+010  hours   (2.86E+009 days)
    Half-Life from Model Lake : 7.488E+011  hours   (3.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       4.44e-007       11.1         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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