ChemSpider 2D Image | 10,10-Dichloro-N-mesityltricyclo[7.1.0.0~4,6~]decane-5-carboxamide | C20H25Cl2NO

10,10-Dichloro-N-mesityltricyclo[7.1.0.04,6]decane-5-carboxamide

  • Molecular FormulaC20H25Cl2NO
  • Average mass366.325 Da
  • Monoisotopic mass365.131317 Da
  • ChemSpider ID508403

More details:

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

10,10-Dichlor-N-mesityltricyclo[7.1.0.04,6]decan-5-carboxamid [German] [ACD/IUPAC Name]
10,10-Dichloro-N-mesityltricyclo[7.1.0.04,6]decane-5-carboxamide [ACD/IUPAC Name]
10,10-Dichloro-N-mésityltricyclo[7.1.0.04,6]décane-5-carboxamide [French] [ACD/IUPAC Name]
Tricyclo[7.1.0.04,6]decane-5-carboxamide, 10,10-dichloro-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
(10,10-dichlorotricyclo[7.1.0.0<4,6>]dec-5-yl)-N-(2,4,6-trimethylphenyl)carboxamide
10,10-dichloro-N-(2,4,6-trimethylphenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
342394-56-3 [RN]
Tricyclo[7.1.0.0(4.6)]decane-5-carboxamide, 10,10-dichloro-N-(2,4,6-trimethylphenyl)-

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

A2037/0085575 [DBID]
BIM-0047908.P001 [DBID]
CBMicro_047829 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.8±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10529.23
ACD/KOC (pH 5.5): 26347.78
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10535.68
ACD/KOC (pH 7.4): 26363.92
Polar Surface Area: 29 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 292.3±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  0.01577
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.807E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5406
   Biowin2 (Non-Linear Model)     :   0.0392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5524  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6843
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7391 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.109E+005
      Log Koc:  5.045 

 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 = 4.255 (BCF = 1.797e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.917E+005  hours   (4.132E+004 days)
    Half-Life from Model Lake : 1.082E+007  hours   (4.508E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.00787         10.4         1000       
   Water     0.888           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.5            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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