ChemSpider 2D Image | CLANOBUTIN | C18H18ClNO4

CLANOBUTIN

  • Molecular FormulaC18H18ClNO4
  • Average mass347.793 Da
  • Monoisotopic mass347.092438 Da
  • ChemSpider ID32563

More details:

Featured data source
The Merck Index Online

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

250-232-3 [EINECS]
30544-61-7 [RN]
4-[(4-Chlorbenzoyl)(4-methoxyphenyl)amino]butansäure [German] [ACD/IUPAC Name]
4-[(4-Chlorobenzoyl)(4-methoxyphenyl)amino]butanoic acid [ACD/IUPAC Name]
4-[p-Chloro-N-(p-methoxyphenyl)benzamido]butyric Acid
Acide 4-[(4-chlorobenzoyl)(4-méthoxyphényl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(4-chlorobenzoyl)(4-methoxyphenyl)amino]- [ACD/Index Name]
CLANOBUTIN [INN]
N-(p-Chlorobenzoyl)-g-(p-anisidino)butyric Acid
4-((4-Chlorobenzoyl)(4-methoxyphenyl)amino)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2907 [DBID]
W6Y945055S [DBID]
B 6518 [DBID]
BRN 2172135 [DBID]
UNII:W6Y945055S [DBID]
UNII-W6Y945055S [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: 562.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 294.0±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 12.80
    ACD/KOC (pH 5.5): 110.41
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.74
    Polar Surface Area: 67 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 266.9±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) =  3.49
    Log Kow (Exper. database match) =  2.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-009  (Modified Grain method)
    MP  (exp database):  115-116 deg C
    Subcooled liquid VP: 3.16E-008 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):  31.59
       log Kow used: 2.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.911E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (exp database)
  Log Kaw used:  -12.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8143
   Biowin2 (Non-Linear Model)     :   0.8371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8487  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4010
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5343
 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):  4.21E-006 Pa (3.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8340 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.4
      Log Koc:  2.246 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.583E+010  hours   (3.159E+009 days)
    Half-Life from Model Lake : 8.272E+011  hours   (3.447E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       4.77e-007       12.3         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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