ChemSpider 2D Image | N-(Phenylsulfonyl)glycyl-N-cyclopentyl-N~2~-(2-thienylmethyl)norvalinamide | C23H31N3O4S2

N-(Phenylsulfonyl)glycyl-N-cyclopentyl-N2-(2-thienylmethyl)norvalinamide

  • Molecular FormulaC23H31N3O4S2
  • Average mass477.640 Da
  • Monoisotopic mass477.175598 Da
  • ChemSpider ID2457909

More details:

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

N-(Phenylsulfonyl)glycyl-N-cyclopentyl-N2-(2-thienylmethyl)norvalinamid [German] [ACD/IUPAC Name]
N-(Phenylsulfonyl)glycyl-N-cyclopentyl-N2-(2-thienylmethyl)norvalinamide [ACD/IUPAC Name]
N-(Phénylsulfonyl)glycyl-N-cyclopentyl-N2-(2-thiénylméthyl)norvalinamide [French] [ACD/IUPAC Name]
Norvalinamide, N-(phenylsulfonyl)glycyl-N-cyclopentyl-N2-(2-thienylmethyl)- [ACD/Index Name]
2-[2-BENZENESULFONAMIDO-N-(THIOPHEN-2-YLMETHYL)ACETAMIDO]-N-CYCLOPENTYLPENTANAMIDE
2-{2-BENZENESULFONAMIDO-N-[(THIOPHEN-2-YL)METHYL]ACETAMIDO}-N-CYCLOPENTYLPENTANAMIDE

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

ASN 05450922 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.79
ACD/KOC (pH 5.5): 1157.82
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.15
ACD/KOC (pH 7.4): 1108.97
Polar Surface Area: 132 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 369.0±5.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-016  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  1.252
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0685
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   3.5744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2562
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4603
 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):  7.53E-011 Pa (5.65E-013 mm Hg)
  Log Koa (Koawin est  ): 15.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+004 
       Octanol/air (Koa) model:  750 
   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 =  79.3945 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.617 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    :  1.248E+005
      Log Koc:  5.096 

 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 = 1.915 (BCF = 82.25)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.366E+010  hours   (2.653E+009 days)
    Half-Life from Model Lake : 6.945E+011  hours   (2.894E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0621          3.23         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.866           1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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