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ChemSpider 2D Image | 1-(2,6-Diisopropylphenyl)-3-phenylurea | C19H24N2O

1-(2,6-Diisopropylphenyl)-3-phenylurea

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID629138

More details:

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

1-(2,6-Diisopropylphenyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(2,6-Diisopropylphenyl)-3-phenylurea [ACD/IUPAC Name]
1-(2,6-Diisopropylphényl)-3-phénylurée [French] [ACD/IUPAC Name]
1-[2,6-di(propan-2-yl)phenyl]-3-phenylurea
Urea, N-[2,6-bis(1-methylethyl)phenyl]-N'-phenyl- [ACD/Index Name]
1-(2,6-Diisopropyl-phenyl)-3-phenyl-urea
144106-05-8 [RN]
N-(2,6-diisopropylphenyl)-N'-phenylurea
N-[2,6-bis(methylethyl)phenyl](phenylamino)carboxamide

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

ZINC00122408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 336.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 87.6±25.0 °C
Index of Refraction: 1.609
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3525.31
ACD/KOC (pH 5.5): 12041.42
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3525.28
ACD/KOC (pH 7.4): 12041.32
Polar Surface Area: 41 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 270.0±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.1225
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048318 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 :   4.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -7.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.8523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1218
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1902
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 13.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9802 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.161E+004
      Log Koc:  4.500 

 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 = 3.828 (BCF = 6727)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+006  hours   (1E+005 days)
    Half-Life from Model Lake : 2.618E+007  hours   (1.091E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00306         2.36         1000       
   Water     3.75            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  46.3            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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