ChemSpider 2D Image | 1-(2,4-Dichlorophenyl)-4-[(dimethylamino)methyl]-1-nonen-3-one | C18H25Cl2NO

1-(2,4-Dichlorophenyl)-4-[(dimethylamino)methyl]-1-nonen-3-one

  • Molecular FormulaC18H25Cl2NO
  • Average mass342.303 Da
  • Monoisotopic mass341.131317 Da
  • ChemSpider ID119307

More details:






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

1-(2,4-Dichlorophenyl)-4-[(dimethylamino)methyl]-1-nonen-3-one [ACD/IUPAC Name]
1-(2,4-Dichlorophényl)-4-[(diméthylamino)méthyl]-1-nonén-3-one [French] [ACD/IUPAC Name]
1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]non-1-en-3-one
1-(2,4-Dichlorphenyl)-4-[(dimethylamino)methyl]-1-nonen-3-on [German] [ACD/IUPAC Name]
1-Nonen-3-one, 1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]- [ACD/Index Name]
1-(2,4-dichlorophenyl)-4-dimethylaminomethyl-1-nonen-3-one
69489-28-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 443.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.0±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 41.53
ACD/KOC (pH 5.5): 75.33
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 1217.52
ACD/KOC (pH 7.4): 2208.15
Polar Surface Area: 20 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 307.6±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  1.698
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22315 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-009  atm-m3/mole
   Group Method:   7.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1297
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0506  (months      )
   Biowin4 (Primary Survey Model) :   2.9820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4609
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 12.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8968 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.7368 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.56E+004
      Log Koc:  4.551 

 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 = 3.462 (BCF = 2900)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.401E+006  hours   (5.839E+004 days)
    Half-Life from Model Lake : 1.529E+007  hours   (6.37E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00248         1.47         1000       
   Water     4.59            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  33              1.3e+004     0          
     Persistence Time: 3.93e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement