Found 1 result

Search term: 10097-09-3 (Found by approved synonym)
ChemSpider 2D Image | 4,4'-methylenebis(1,1-dimethyl-3-phenylurea) | C19H24N4O2

4,4'-methylenebis(1,1-dimethyl-3-phenylurea)

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID270190

More details:

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

10097-09-3 [RN]
3,3'-(Methylendi-4,1-phenylen)bis(1,1-dimethylharnstoff) [German] [ACD/IUPAC Name]
3,3'-(Methylenedi-4,1-phenylene)bis(1,1-dimethylurea) [ACD/IUPAC Name]
3,3'-(Méthylènedi-4,1-phénylène)bis(1,1-diméthylurée) [French] [ACD/IUPAC Name]
4,4'-methylenebis(1,1-dimethyl-3-phenylurea)
MFCD00025667 [MDL number]
Urea, N',N'''-(methylenedi-4,1-phenylene)bis[N,N-dimethyl- [ACD/Index Name]
{[4-({4-[(dimethylamino)carbonylamino]phenyl}methyl)phenyl]amino}-N,N-dimethylcarboxamide
1-[4-({4-[(dimethylcarbamoyl)amino]phenyl}methyl)phenyl]-3,3-dimethylurea
288458-70-8 [RN]
More...

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

NSC202633 [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: 595.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.9±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.74
ACD/KOC (pH 5.5): 545.51
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.74
ACD/KOC (pH 7.4): 545.52
Polar Surface Area: 65 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 282.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-009 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):  28.93
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -18.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6401
   Biowin2 (Non-Linear Model)     :   0.2230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2889
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3674
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 21.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  3.85E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1061 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6369
      Log Koc:  3.804 

 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 = 1.453 (BCF = 28.41)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+017  hours   (4.579E+015 days)
    Half-Life from Model Lake : 1.199E+018  hours   (4.995E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.55e-011       2.35         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement