Found 10 results

Search term: MF = 'C_{17}H_{26}Cl_{3}NO'
ChemSpider 2D Image | 2,2,2-Trichloro-N-[(6E)-3,7,11-trimethyl-1,6,10-dodecatrien-3-yl]acetamide | C17H26Cl3NO

2,2,2-Trichloro-N-[(6E)-3,7,11-trimethyl-1,6,10-dodecatrien-3-yl]acetamide

  • Molecular FormulaC17H26Cl3NO
  • Average mass366.753 Da
  • Monoisotopic mass365.108002 Da
  • ChemSpider ID8722290

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2,2-Trichlor-N-[(6E)-3,7,11-trimethyl-1,6,10-dodecatrien-3-yl]acetamid [German] [ACD/IUPAC Name]
2,2,2-Trichloro-N-[(6E)-3,7,11-trimethyl-1,6,10-dodecatrien-3-yl]acetamide [ACD/IUPAC Name]
2,2,2-Trichloro-N-[(6E)-3,7,11-triméthyl-1,6,10-dodécatrién-3-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2,2-trichloro-N-[(4E)-1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.8±28.7 °C
Index of Refraction: 1.506
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48879.25
ACD/KOC (pH 5.5): 79078.33
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48873.94
ACD/KOC (pH 7.4): 79069.73
Polar Surface Area: 29 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 331.3±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.001566
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -5.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0811
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3907  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0262
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 13.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  5.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0348 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+005
      Log Koc:  5.005 

 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 = 3.980 (BCF = 9539)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+004  hours   (1027 days)
    Half-Life from Model Lake :  2.69E+005  hours   (1.121E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00112         0.253        1000       
   Water     0.772           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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