ChemSpider 2D Image | N,N-Dimethyl-N-(2-methylphenyl)dicarbonimidic diamide | C11H15N3O2

N,N-Dimethyl-N-(2-methylphenyl)dicarbonimidic diamide

  • Molecular FormulaC11H15N3O2
  • Average mass221.256 Da
  • Monoisotopic mass221.116425 Da
  • ChemSpider ID137721

More details:

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

Diamide N,N-diméthyl-N-(2-méthylphényl)dicarbonimidique [French] [ACD/IUPAC Name]
Imidodicarbonic diamide, N,N-dimethyl-N-(2-methylphenyl)- [ACD/Index Name]
N,N-Dimethyl-N-(2-methylphenyl)dicarbonimidic diamide [ACD/IUPAC Name]
N,N-Dimethyl-N-(2-methylphenyl)dikohlenstoffimiddiamid [German] [ACD/IUPAC Name]
1,1,3-trimethyl-5-phenylbiuret
1-carbamoyl-3,3-dimethyl-1-(2-methylphenyl)urea
76266-34-7 [RN]
Imidodicarbonic diamide, N,N,2-trimethyl-N-phenyl-

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

ST 281 [DBID]
ST-281 [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: 341.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.4±25.9 °C
Index of Refraction: 1.597
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 74.99
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 74.99
Polar Surface Area: 67 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 181.9±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 8.79E-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):  2021
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.503E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -9.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6969
   Biowin2 (Non-Linear Model)     :   0.6092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1290
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0766
 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):  0.00117 Pa (8.79E-006 mm Hg)
  Log Koa (Koawin est  ): 9.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.000859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0846 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.0643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4721 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.7
      Log Koc:  1.714 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.569E+008  hours   (6.538E+006 days)
    Half-Life from Model Lake : 1.712E+009  hours   (7.133E+007 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       8.61e-005       13.9         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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