ChemSpider 2D Image | (2S)-4-Methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0~13,18~]nonadeca-12(19),13,15,17-tetraen-10-yl]pentanamide | C25H39N5O2S

(2S)-4-Methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]pentanamide

  • Molecular FormulaC25H39N5O2S
  • Average mass473.674 Da
  • Monoisotopic mass473.282440 Da
  • ChemSpider ID4451382

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-4-Methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]pentanamid [German] [ACD/IUPAC Name]
(2S)-4-Methyl-2-[(S-methylsulfonodiimidoyl)methyl]-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadeca-12(19),13,15,17-tetraen-10-yl]pentanamide [ACD/IUPAC Name]
(2S)-4-Méthyl-2-[(S-méthylsulfonodiimidoyl)méthyl]-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.013,18]nonadéca-12(19),13,15,17-tétraén-10-yl]pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[(10S)-2,3,4,5,6,7,8,9,10,11-decahydro-9-oxo-1,12-metheno-1,8-benzodiazacyclotetradecin-10-yl]-4-methyl-2-[(S-methylsulfonodiimidoyl)methyl]-, (2S)- [ACD/Index Name]
4-methyl-3-(9-oxo-1,8-diaza-tricyclo[10.6.1.0(13,18)]nonadeca-12(19),13(18),15,17-tetraene-10-carbamoyl)penta-methylsulfonediimine
SRS

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 119 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 380.6±7.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-018  (Modified Grain method)
    Subcooled liquid VP: 1.04E-014 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):  0.003201
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.808E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9970
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9691  (months      )
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3289
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0977
 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):  1.39E-012 Pa (1.04E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.3669 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.275 Min
   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    :  1.167E+007
      Log Koc:  7.067 

 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 = 3.274 (BCF = 1881)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.632E+012  hours   (6.8E+010 days)
    Half-Life from Model Lake :  1.78E+013  hours   (7.418E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0173          0.942        1000       
   Water     7.64            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  32.9            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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