ChemSpider 2D Image | N-(Carbamoylcarbamoyl)-2-ethylbutanamide | C8H15N3O3

N-(Carbamoylcarbamoyl)-2-ethylbutanamide

  • Molecular FormulaC8H15N3O3
  • Average mass201.223 Da
  • Monoisotopic mass201.111343 Da
  • ChemSpider ID300912

More details:

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

Butanamide, N-[[(aminocarbonyl)amino]carbonyl]-2-ethyl- [ACD/Index Name]
N-(Carbamoylcarbamoyl)-2-ethylbutanamid [German] [ACD/IUPAC Name]
N-(Carbamoylcarbamoyl)-2-ethylbutanamide [ACD/IUPAC Name]
N-(Carbamoylcarbamoyl)-2-éthylbutanamide [French] [ACD/IUPAC Name]
1-Aminocarbonyl-3-(2-ethyl-butanoyl)-urea
82845-34-9 [RN]
Biuret, 1-(2-ethylbutyryl)-
Diethylacetylbiuret
N-(2-Ethylbutanoyl)dicarbonimidic diamide
N-(CARBAMOYLCARBAMOYL)-2-ETHYL-BUTANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC366158 [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: 1.486
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.18
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.89
Polar Surface Area: 101 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 173.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.51E-008 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):  2444
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -13.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6517
   Biowin2 (Non-Linear Model)     :   0.5377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7545  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  1.13E-005 Pa (8.51E-008 mm Hg)
  Log Koa (Koawin est  ): 14.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  84.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8210 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.76
      Log Koc:  1.427 

 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 = 0.424 (BCF = 2.655)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.071E+011  hours   (1.696E+010 days)
    Half-Life from Model Lake : 4.441E+012  hours   (1.851E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.46e-007       20           1000       
   Water     29.6            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 648 hr

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