ChemSpider 2D Image | 3-[(4-Chlorobenzoyl)amino]-3-[4-(cyclopentyloxy)phenyl]propanoic acid | C21H22ClNO4

3-[(4-Chlorobenzoyl)amino]-3-[4-(cyclopentyloxy)phenyl]propanoic acid

  • Molecular FormulaC21H22ClNO4
  • Average mass387.857 Da
  • Monoisotopic mass387.123749 Da
  • ChemSpider ID4100973

More details:

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

3-[(4-Chlorbenzoyl)amino]-3-[4-(cyclopentyloxy)phenyl]propansäure [German] [ACD/IUPAC Name]
3-[(4-Chlorobenzoyl)amino]-3-[4-(cyclopentyloxy)phenyl]propanoic acid [ACD/IUPAC Name]
Acide 3-[(4-chlorobenzoyl)amino]-3-[4-(cyclopentyloxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[(4-chlorobenzoyl)amino]-4-(cyclopentyloxy)- [ACD/Index Name]
3-(4-Chloro-benzoylamino)-3-(4-cyclopentyloxy-phenyl)-propionic acid
3-[(4-chlorophenyl)carbonylamino]-3-(4-cyclopentyloxyphenyl)propanoic acid
3-[(4-CHLOROPHENYL)FORMAMIDO]-3-[4-(CYCLOPENTYLOXY)PHENYL]PROPANOIC ACID
3-{[(4-chlorophenyl)carbonyl]amino}-3-[4-(cyclopentyloxy)phenyl]propanoic acid

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

A3593/0152308 [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: 611.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.8±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 62.27
ACD/KOC (pH 5.5): 287.19
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 4.80
Polar Surface Area: 76 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 299.6±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 4.44E-010 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):  0.1645
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0221 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 :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.615E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.7443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9142
 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):  5.92E-008 Pa (4.44E-010 mm Hg)
  Log Koa (Koawin est  ): 19.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.7 
       Octanol/air (Koa) model:  3.17E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8685 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6629
      Log Koc:  3.821 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.949E+012  hours   (2.062E+011 days)
    Half-Life from Model Lake : 5.399E+013  hours   (2.249E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       4.52e-006       4.36         1000       
   Water     7.68            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement