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ChemSpider 2D Image | MFCD02079492 | C14H18ClNO

MFCD02079492

  • Molecular FormulaC14H18ClNO
  • Average mass251.752 Da
  • Monoisotopic mass251.107697 Da
  • ChemSpider ID730230

More details:






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

Cyclohexanecarboxamide, N-(3-chloro-4-methylphenyl)- [ACD/Index Name]
MFCD02079492
N-(3-Chlor-4-methylphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
315712-52-8 [RN]
AC1LHCXO
AC1Q2F5O
AGN-PC-0JWS26
AKOS001311670
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/14594435 [DBID]
ZINC00362704 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 415.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 205.0±25.4 °C
    Index of Refraction: 1.582
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1060.41
    ACD/KOC (pH 5.5): 5096.06
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1060.42
    ACD/KOC (pH 7.4): 5096.09
    Polar Surface Area: 29 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 213.3±3.0 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) =  4.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  399.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  151.02  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.47E-007  (Modified Grain method)
        Subcooled liquid VP: 8.59E-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):  2.944
           log Kow used: 4.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.568 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.17E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.030E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.56  (KowWin est)
      Log Kaw used:  -6.426  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.986
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7101
       Biowin2 (Non-Linear Model)     :   0.6652
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3072  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4561  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2732
       Biowin6 (MITI Non-Linear Model):   0.0867
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3527
     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):  0.00115 Pa (8.59E-006 mm Hg)
      Log Koa (Koawin est  ): 10.986
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00262 
           Octanol/air (Koa) model:  0.0238 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0864 
           Mackay model           :  0.173 
           Octanol/air (Koa) model:  0.655 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.2445 E-12 cm3/molecule-sec
          Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.891 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2380
          Log Koc:  3.377 
    
     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 = 2.812 (BCF = 648.7)
           log Kow used: 4.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.013E+005  hours   (4221 days)
        Half-Life from Model Lake : 1.105E+006  hours   (4.605E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              59.15  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    58.60  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       0.0564          9.78         1000       
       Water     10.7            900          1000       
       Soil      80.1            1.8e+003     1000       
       Sediment  9.18            8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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