ChemSpider 2D Image | 1-[(E)-Amino(isobutoxyamino)methylene]-3-(2,6-dimethylphenyl)urea | C14H22N4O2

1-[(E)-Amino(isobutoxyamino)methylene]-3-(2,6-dimethylphenyl)urea

  • Molecular FormulaC14H22N4O2
  • Average mass278.350 Da
  • Monoisotopic mass278.174286 Da
  • ChemSpider ID7852161

More details:

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

1-[(E)-Amino(isobutoxyamino)methylen]-3-(2,6-dimethylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[(E)-Amino(isobutoxyamino)methylene]-3-(2,6-dimethylphenyl)urea [ACD/IUPAC Name]
1-[(E)-Amino(isobutoxyamino)méthylène]-3-(2,6-diméthylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-[(1E)-amino[(2-methylpropoxy)amino]methylene]-N'-(2,6-dimethylphenyl)- [ACD/Index Name]
1-(2,6-dimethylphenyl)-3-isobutoxyamidinourea
77160-13-5 [RN]

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: 1.554
Molar Refractivity: 77.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.76
ACD/KOC (pH 5.5): 325.88
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.76
ACD/KOC (pH 7.4): 325.89
Polar Surface Area: 89 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 240.7±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  398.5
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -12.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.5524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4928
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 14.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.3028 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.931E+004
      Log Koc:  4.594 

 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 = 0.755 (BCF = 5.688)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.923E+011  hours   (1.635E+010 days)
    Half-Life from Model Lake :  4.28E+012  hours   (1.783E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       4.42e-008       1.7          1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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