ChemSpider 2D Image | KH064 | C31H37NO4

KH064

  • Molecular FormulaC31H37NO4
  • Average mass487.630 Da
  • Monoisotopic mass487.272247 Da
  • ChemSpider ID393769
  • defined stereocentres - 1 of 1 defined stereocentres


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

(4S)-5-[4-(Benzyloxy)phenyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid [ACD/IUPAC Name]
(4S)-5-[4-(Benzyloxy)phenyl]-4-[(7-phenylheptanoyl)amino]pentansäure [German] [ACD/IUPAC Name]
393569-31-8 [RN]
5-(4-Benzyloxyphenyl)-4S-(7-phenylheptanoylamino)pentanoic acid
Acide (4S)-5-[4-(benzyloxy)phényl]-4-[(7-phénylheptanoyl)amino]pentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, γ-[(1-oxo-7-phenylheptyl)amino]-4-(phenylmethoxy)-, (γS)- [ACD/Index Name]
KH064
MFCD06411576
sPLA2 inhibitor
(4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S3319_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 720.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.8±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 142.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 959.00
ACD/KOC (pH 5.5): 2444.82
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 15.08
ACD/KOC (pH 7.4): 38.45
Polar Surface Area: 76 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 433.7±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-016  (Modified Grain method)
    Subcooled liquid VP: 6.55E-013 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):  0.0002682
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028089 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -14.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2957
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0076
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5015
 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):  8.73E-011 Pa (6.55E-013 mm Hg)
  Log Koa (Koawin est  ): 22.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+004 
       Octanol/air (Koa) model:  4.57E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7933 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 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    :  4.38E+006
      Log Koc:  6.641 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.359E+013  hours   (9.83E+011 days)
    Half-Life from Model Lake : 2.574E+014  hours   (1.072E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000542        3.48         1000       
   Water     1.63            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  58.1            8.1e+003     0          
     Persistence Time: 4.06e+003 hr




                    

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