ChemSpider 2D Image | MFCD01344729 | C19H38N2O

MFCD01344729

  • Molecular FormulaC19H38N2O
  • Average mass310.518 Da
  • Monoisotopic mass310.298401 Da
  • ChemSpider ID3637063

More details:






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

1-Cyclohexyl-3-dodecylharnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-dodecylurea [ACD/IUPAC Name]
1-Cyclohexyl-3-dodécylurée [French] [ACD/IUPAC Name]
MFCD01344729
N-Cyclohexyl-N'-dodecylurea
Urea, N-cyclohexyl-N'-dodecyl- [ACD/Index Name]
1-Cyclohexyl-3-dodecyl urea
1-Cyclohexyl-3-dodecyl-urea
1-CYCLOHEXYL-3'-DODECYLUREA
402939-18-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 0.9±0.1 g/cm3
    Boiling Point: 465.1±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 135.0±19.7 °C
    Index of Refraction: 1.481
    Molar Refractivity: 95.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.89
    ACD/LogD (pH 5.5): 6.37
    ACD/BCF (pH 5.5): 40905.09
    ACD/KOC (pH 5.5): 69613.48
    ACD/LogD (pH 7.4): 6.37
    ACD/BCF (pH 7.4): 40905.00
    ACD/KOC (pH 7.4): 69613.33
    Polar Surface Area: 41 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 36.0±5.0 dyne/cm
    Molar Volume: 335.3±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) =  7.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  157.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.35E-008  (Modified Grain method)
        Subcooled liquid VP: 2.13E-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):  0.01019
           log Kow used: 7.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.09988 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 :   7.22E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.749E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.05  (KowWin est)
      Log Kaw used:  -5.530  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7081
       Biowin2 (Non-Linear Model)     :   0.6090
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8113  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6688  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4434
       Biowin6 (MITI Non-Linear Model):   0.3448
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1641
     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):  0.000284 Pa (2.13E-006 mm Hg)
      Log Koa (Koawin est  ): 12.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0106 
           Octanol/air (Koa) model:  0.933 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.276 
           Mackay model           :  0.458 
           Octanol/air (Koa) model:  0.987 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.8425 E-12 cm3/molecule-sec
          Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.221 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.245E+004
          Log Koc:  4.511 
    
     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 = 3.244 (BCF = 1754)
           log Kow used: 7.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.429E+004  hours   (595.5 days)
        Half-Life from Model Lake : 1.561E+005  hours   (6502 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.87  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.09  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       0.17            6.44         1000       
       Water     3.96            360          1000       
       Soil      32.3            720          1000       
       Sediment  63.6            3.24e+003    0          
         Persistence Time: 1.29e+003 hr
    
    
    
    
                        

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