ChemSpider 2D Image | 1-(2,6-Diisopropylphenyl)-3-{[1-(1H-indol-1-yl)cyclopentyl]methyl}urea | C27H35N3O

1-(2,6-Diisopropylphenyl)-3-{[1-(1H-indol-1-yl)cyclopentyl]methyl}urea

  • Molecular FormulaC27H35N3O
  • Average mass417.586 Da
  • Monoisotopic mass417.278015 Da
  • ChemSpider ID2332144

More details:

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

1-(2,6-Diisopropylphenyl)-3-{[1-(1H-indol-1-yl)cyclopentyl]methyl}harnstoff [German] [ACD/IUPAC Name]
1-(2,6-Diisopropylphenyl)-3-{[1-(1H-indol-1-yl)cyclopentyl]methyl}urea [ACD/IUPAC Name]
1-(2,6-Diisopropylphényl)-3-{[1-(1H-indol-1-yl)cyclopentyl]méthyl}urée [French] [ACD/IUPAC Name]
Urea, N-[2,6-bis(1-methylethyl)phenyl]-N'-[[1-(1H-indol-1-yl)cyclopentyl]methyl]- [ACD/Index Name]
145131-11-9 [RN]
N-(2,6-Bis(1-methylethyl)phenyl)-N'-((1-(1H-indol-1-yl)cyclopentyl)methyl)urea
N(SUP 1)-(1-(1-INDOLYL)CYCLOPENTYLMETHYL)-N(SUP 2)-(2,6-DIISOPROPYLPHE NYL)UREA
N(sup 1)-(1-(1-Indolyl)cyclopentylmethyl)-N(sup 2)-(2,6-diisopropylphenyl)urea
Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(1H-indol-1-yl)cyclopentyl)methyl)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39216.14
ACD/KOC (pH 5.5): 67543.66
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39216.05
ACD/KOC (pH 7.4): 67543.52
Polar Surface Area: 46 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 372.2±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-012  (Modified Grain method)
    Subcooled liquid VP: 6.61E-010 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):  0.0002959
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00050421 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 :   7.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.478E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -10.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4741
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9145  (months      )
   Biowin4 (Primary Survey Model) :   2.9547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2782
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2921
 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):  8.81E-008 Pa (6.61E-010 mm Hg)
  Log Koa (Koawin est  ): 18.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34 
       Octanol/air (Koa) model:  9.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6499 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.346E+006
      Log Koc:  6.728 

 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 = 3.322 (BCF = 2100)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+009  hours   (6.391E+007 days)
    Half-Life from Model Lake : 1.673E+010  hours   (6.972E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00275         1.12         1000       
   Water     1.22            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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