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Search term: MF = 'C_{16}H_{23}Cl_{2}NO'
ChemSpider 2D Image | MFCD00028303 | C16H23Cl2NO

MFCD00028303

  • Molecular FormulaC16H23Cl2NO
  • Average mass316.266 Da
  • Monoisotopic mass315.115662 Da
  • ChemSpider ID2826782

More details:

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

7239-38-5 [RN]
Decanamide, N-(3,4-dichlorophenyl)- [ACD/Index Name]
MFCD00028303
N-(3,4-Dichlorophenyl)decanamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)décanamide [French] [ACD/IUPAC Name]
N-(3,4-dichlorophenyl)decanamide|3',4'-DICHLORODECANANILIDE
N-(3,4-Dichlorphenyl)decanamid [German] [ACD/IUPAC Name]
3',4'-DICHLORODECANANILIDE
Decanoic acid (3,4-dichloro-phenyl)-amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL295370/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.9±25.9 °C
Index of Refraction: 1.540
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 152954.98
ACD/KOC (pH 5.5): 178931.77
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 152954.81
ACD/KOC (pH 7.4): 178931.58
Polar Surface Area: 29 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 278.5±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.03967
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.979E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -5.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5507
   Biowin2 (Non-Linear Model)     :   0.2732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3306
   Biowin6 (MITI Non-Linear Model):   0.0878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0120
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2736 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.432E+004
      Log Koc:  4.156 

 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 = 2.664 (BCF = 461.8)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+004  hours   (1327 days)
    Half-Life from Model Lake : 3.475E+005  hours   (1.448E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0962          15.8         1000       
   Water     2.71            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  58.1            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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