ChemSpider 2D Image | 1-Cyclohexyl-3-(4-iodophenyl)urea | C13H17IN2O

1-Cyclohexyl-3-(4-iodophenyl)urea

  • Molecular FormulaC13H17IN2O
  • Average mass344.191 Da
  • Monoisotopic mass344.038544 Da
  • ChemSpider ID4204

More details:






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

1-Cyclohexyl-3-(4-iodophenyl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(4-iodophényl)urée [French] [ACD/IUPAC Name]
1-Cyclohexyl-3-(4-iodphenyl)harnstoff [German] [ACD/IUPAC Name]
N-cyclohexyl-N'-(4-iodophenyl)urea
Urea, N-cyclohexyl-N'-(4-iodophenyl)- [ACD/Index Name]
(cyclohexylamino)-N-(4-iodophenyl)carboxamide
1-Cyclohexyl-3-(4-iodo-phenyl)-urea
1-cyclohexyl-3-(p-iodophenyl)urea
1ek1
1vj5
More...

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

AN-329/40291066 [DBID]
ZINC01003537 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a <ital>p< /ital>-iodophenyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41480, CHEBI:41480
      A member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodoph enyl group. ChEBI CHEBI:41480

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

Density: 1.6±0.1 g/cm3
Boiling Point: 391.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.8±25.7 °C
Index of Refraction: 1.625
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 481.37
ACD/KOC (pH 5.5): 2895.49
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 481.36
ACD/KOC (pH 7.4): 2895.44
Polar Surface Area: 41 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 218.9±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.7777
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.816 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 :   1.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.105E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -8.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1749
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5519
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1063
 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):  0.000401 Pa (3.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1898 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.5
      Log Koc:  2.482 

 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 = 2.849 (BCF = 706.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.84E+006  hours   (2.433E+005 days)
    Half-Life from Model Lake : 6.371E+007  hours   (2.655E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00166         7.51         1000       
   Water     9.72            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  9.36            8.1e+003     0          
     Persistence Time: 2.02e+003 hr




                    

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