ChemSpider 2D Image | CHEMBRDG-BB 5355794 | C13H18ClNO

CHEMBRDG-BB 5355794

  • Molecular FormulaC13H18ClNO
  • Average mass239.741 Da
  • Monoisotopic mass239.107697 Da
  • ChemSpider ID2608822

More details:

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

20331-29-7 [RN]
3-CHLORO-N-[4-(SEC-BUTYL)PHENYL]PROPANAMIDE
CHEMBRDG-BB 5355794
N-(4-sec-Butylphenyl)-3-chloropropanamide [ACD/IUPAC Name]
N-(4-sec-Butylphényl)-3-chloropropanamide [French] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-3-chlorpropanamid [German] [ACD/IUPAC Name]
N-[4-(butan-2-yl)phenyl]-3-chloropropanamide
Propanamide, 3-chloro-N-[4-(1-methylpropyl)phenyl]- [ACD/Index Name]
[20331-29-7] [RN]
MFCD02973804 [MDL number]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 389.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.6±25.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 625.60
    ACD/KOC (pH 5.5): 3492.92
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 625.62
    ACD/KOC (pH 7.4): 3493.03
    Polar Surface Area: 29 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 217.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  15.56
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -6.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7868
   Biowin2 (Non-Linear Model)     :   0.7350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.1112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2907
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4476 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1296
      Log Koc:  3.113 

 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 = 2.220 (BCF = 165.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+005  hours   (5070 days)
    Half-Life from Model Lake : 1.328E+006  hours   (5.532E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0506          12.6         1000       
   Water     11.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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