ChemSpider 2D Image | 1,1'-(1,3-Phenylenedi-2,2-propanediyl)bis[3-(2-hydroxycyclohexyl)urea] | C26H42N4O4

1,1'-(1,3-Phenylenedi-2,2-propanediyl)bis[3-(2-hydroxycyclohexyl)urea]

  • Molecular FormulaC26H42N4O4
  • Average mass474.636 Da
  • Monoisotopic mass474.320618 Da
  • ChemSpider ID2930061

More details:

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

1,1'-(1,3-Phenylendi-2,2-propandiyl)bis[3-(2-hydroxycyclohexyl)harnstoff] [German] [ACD/IUPAC Name]
1,1'-(1,3-Phenylenedi-2,2-propanediyl)bis[3-(2-hydroxycyclohexyl)urea] [ACD/IUPAC Name]
1,1'-(1,3-Phénylènedi-2,2-propanediyl)bis[3-(2-hydroxycyclohexyl)urée] [French] [ACD/IUPAC Name]
1,1'-(1,3-Phenylenedipropane-2,2-diyl)bis[3-(2-hydroxycyclohexyl)urea]
Urea, N,N''-[1,3-phenylenebis(1-methylethylidene)]bis[N'-(2-hydroxycyclohexyl)- [ACD/Index Name]
1-(2-hydroxycyclohexyl)-3-{2-[3-(2-{[(2-hydroxycyclohexyl)carbamoyl]amino}propan-2-yl)phenyl]propan-2-yl}urea
N-(2-HYDROXYCYCLOHEXYL)-N'-(1-(3-[1-(([(2-HYDROXYCYCLOHEXYL)AMINO]CARBONYL)AMINO)-1-METHYLETHYL]PHENYL)-1-METHYLETHYL)UREA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 739.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.8±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 44.02
ACD/KOC (pH 5.5): 522.22
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 44.02
ACD/KOC (pH 7.4): 522.22
Polar Surface Area: 123 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 400.0±5.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-019  (Modified Grain method)
    Subcooled liquid VP: 1.62E-016 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):  0.6067
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  696.36 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 :   3.24E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -23.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4712
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0460  (months      )
   Biowin4 (Primary Survey Model) :   3.1150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0003
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0692
 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):  2.16E-014 Pa (1.62E-016 mm Hg)
  Log Koa (Koawin est  ): 27.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+008 
       Octanol/air (Koa) model:  1.14E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3300 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.1
      Log Koc:  2.343 

 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 = 2.216 (BCF = 164.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.937E+022  hours   (1.64E+021 days)
    Half-Life from Model Lake : 4.295E+023  hours   (1.79E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.82e-009       3.65         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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