ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide | C26H27NO3

N-(2,5-Dimethoxyphenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide

  • Molecular FormulaC26H27NO3
  • Average mass401.497 Da
  • Monoisotopic mass401.199097 Da
  • ChemSpider ID2168958

More details:

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

Cyclopropanecarboxamide, N-(2,5-dimethoxyphenyl)-2,2-bis(3-methylphenyl)- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-2,2-bis(3-methylphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2,2-bis(3-méthylphényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
(1S)-N-(2,5-dimethoxyphenyl)-2,2-bis(3-methylphenyl)cyclopropane-1-carboxamide
2,2-Di-m-tolyl-cyclopropanecarboxylic acid (2,5-dimethoxy-phenyl)-amide
312280-43-6 [RN]
AC1MFIJD
AGN-PC-0JZQPY
LSIBCNNOKQTVSD-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1762/0074763 [DBID]
AG-205/37106022 [DBID]
BIM-0032053.P001 [DBID]
CBMicro_032161 [DBID]
MixCom6_001825 [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: 569.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.1±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10863.43
    ACD/KOC (pH 5.5): 26948.10
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10863.94
    ACD/KOC (pH 7.4): 26949.37
    Polar Surface Area: 48 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 339.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-012  (Modified Grain method)
    Subcooled liquid VP: 7.84E-010 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):  0.07659
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012166 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9558
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7796  (months      )
   Biowin4 (Primary Survey Model) :   3.3376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3087
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7430
 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):  1.05E-007 Pa (7.84E-010 mm Hg)
  Log Koa (Koawin est  ): 16.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.7 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9452 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.782E+005
      Log Koc:  5.444 

 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 = 3.441 (BCF = 2759)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.821E+009  hours   (3.675E+008 days)
    Half-Life from Model Lake : 9.623E+010  hours   (4.009E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000788        1.8          1000       
   Water     4.6             1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

    Click to predict properties on the Chemicalize site


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