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ChemSpider 2D Image | 3-Cycloheptyl-1,1-diethylurea | C12H24N2O

3-Cycloheptyl-1,1-diethylurea

  • Molecular FormulaC12H24N2O
  • Average mass212.332 Da
  • Monoisotopic mass212.188858 Da
  • ChemSpider ID2263511

More details:






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

3-Cycloheptyl-1,1-diethylharnstoff [German] [ACD/IUPAC Name]
3-Cycloheptyl-1,1-diethylurea [ACD/IUPAC Name]
3-Cycloheptyl-1,1-diéthylurée [French] [ACD/IUPAC Name]
Urea, N'-cycloheptyl-N,N-diethyl- [ACD/Index Name]
(diethylamino)-N-cycloheptylcarboxamide
105903-74-0 [RN]
3-Cycloheptyl-1,1-diethyl-urea
N'-cycloheptyl-N,N-diethylurea

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

ZINC04867462 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 370.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±18.7 °C
Index of Refraction: 1.486
Molar Refractivity: 63.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.74
ACD/KOC (pH 5.5): 1082.32
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.74
ACD/KOC (pH 7.4): 1082.31
Polar Surface Area: 32 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 35.9±5.0 dyne/cm
Molar Volume: 220.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  54.06
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  698.38 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 :   1.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -6.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.4984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3109
   Biowin6 (MITI Non-Linear Model):   0.1952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0483
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 9.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.000783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.059 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5053 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.3
      Log Koc:  2.499 

 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 = 1.865 (BCF = 73.21)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.202E+004  hours   (2168 days)
    Half-Life from Model Lake : 5.676E+005  hours   (2.365E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0893          8.41         1000       
   Water     13.6            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.661           8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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