ChemSpider 2D Image | 1-(1-Ethynylcyclohexyl)-3-(2-methyl-2-propanyl)urea | C13H22N2O

1-(1-Ethynylcyclohexyl)-3-(2-methyl-2-propanyl)urea

  • Molecular FormulaC13H22N2O
  • Average mass222.327 Da
  • Monoisotopic mass222.173218 Da
  • ChemSpider ID269646

More details:

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

1-(1-Ethinylcyclohexyl)-3-(2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-(1-Ethynylcyclohexyl)-3-(2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-(1-Éthynylcyclohexyl)-3-(2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
Urea, N-(1,1-dimethylethyl)-N'-(1-ethynylcyclohexyl)- [ACD/Index Name]
3-tert-butyl-1-(1-ethynylcyclohexyl)urea
501076-74-0 [RN]
MFCD00118127 [MDL number]
MS-2778
N-(tert-butyl)-N'-(1-ethynylcyclohexyl)urea

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

NSC201651 [DBID]
ZINC01735491 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 363.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 133.0±19.7 °C
Index of Refraction: 1.499
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.81
ACD/KOC (pH 5.5): 395.29
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.80
ACD/KOC (pH 7.4): 395.28
Polar Surface Area: 41 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 222.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000218 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):  64.21
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  845.3 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 :   1.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.1354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6712
 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):  0.0291 Pa (0.000218 mm Hg)
  Log Koa (Koawin est  ): 10.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.00557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00371 
       Mackay model           :  0.00819 
       Octanol/air (Koa) model:  0.308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5671 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  471.1
      Log Koc:  2.673 

 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 = 1.750 (BCF = 56.18)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.356E+005  hours   (2.232E+004 days)
    Half-Life from Model Lake : 5.843E+006  hours   (2.435E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0121          15.5         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.425           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement