ChemSpider 2D Image | 1,1'-(2-Methyl-1,1-propanediyl)diurea | C6H14N4O2


  • Molecular FormulaC6H14N4O2
  • Average mass174.201 Da
  • Monoisotopic mass174.111679 Da
  • ChemSpider ID21083

More details:

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

1,1'-(2-Methyl-1,1-propandiyl)diharnstoff [German] [ACD/IUPAC Name]
1,1'-(2-Methyl-1,1-propanediyl)diurea [ACD/IUPAC Name]
1,1'-(2-Méthyl-1,1-propanediyl)diurée [French] [ACD/IUPAC Name]
6104-30-9 [RN]
Urea, N,N''-(2-methylpropylidene)bis- [ACD/Index Name]

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

BRN 1908981 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 309.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 141.2±26.8 °C
Index of Refraction: 1.509
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.40
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.40
Polar Surface Area: 110 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 147.6±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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-006  (Modified Grain method)
    Subcooled liquid VP: 8.67E-005 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):  7.904e+004
       log Kow used: -1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -15.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0934
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 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):  0.0116 Pa (8.67E-005 mm Hg)
  Log Koa (Koawin est  ): 14.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  30.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00929 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8328 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.19
      Log Koc:  1.418 

 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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+014  hours   (7.911E+012 days)
    Half-Life from Model Lake : 2.071E+015  hours   (8.63E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.7e-011        5.48         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


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