ChemSpider 2D Image | N'-[(2S,3R)-3-Amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorobenzohydrazide | C15H22ClN3O3S

N'-[(2S,3R)-3-Amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

  • Molecular FormulaC15H22ClN3O3S
  • Average mass359.871 Da
  • Monoisotopic mass359.107025 Da
  • ChemSpider ID395131
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

D-threo-Pentose, 3-amino-1-[2-(3-chlorobenzoyl)hydrazinyl]-3,4-dideoxy-5-S-(1-methylethyl)-5-thio- [ACD/Index Name]
N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
N'-[(2S,3R)-3-Amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorbenzohydrazid [German] [ACD/IUPAC Name]
N'-[(2S,3R)-3-Amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorobenzohydrazide [ACD/IUPAC Name]
N'-[(2S,3R)-3-Amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorobenzohydrazide [French] [ACD/IUPAC Name]
369358-07-6 [RN]
A-357300
AO5
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL352764/
N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 339.2±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.89
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.11
Polar Surface Area: 130 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 279.5±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-015  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  133.5
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.249E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -14.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.1313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2426
 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):  5.87E-011 Pa (4.4E-013 mm Hg)
  Log Koa (Koawin est  ): 15.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E+004 
       Octanol/air (Koa) model:  540 
   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 = 153.0698 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  519.1
      Log Koc:  2.715 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.461E+013  hours   (1.859E+012 days)
    Half-Life from Model Lake : 4.866E+014  hours   (2.028E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00117         1.68         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 987 hr




                    

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