ChemSpider 2D Image | Domitroban | C20H27NO4S

Domitroban

  • Molecular FormulaC20H27NO4S
  • Average mass377.498 Da
  • Monoisotopic mass377.166077 Da
  • ChemSpider ID4471569

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(+)-(5Z)-7-((1R,2S,3S,4S)-3-((Phenylsulfonyl)amino)bicyclo[2.2.1]hept-2-yl)-5-heptenoic Acid
(1R-(1a,2a(Z),3b,4a))-7-(3-((Phenylsulfonyl)amino)bicyclo[2.2.1]hept-2-yl)-5-heptenoic Acid
(5Z)-7-{(1R,2S,3S,4S)-3-[(Phenylsulfonyl)amino]bicyclo[2.2.1]hept-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,2S,3S,4S)-3-[(Phenylsulfonyl)amino]bicyclo[2.2.1]hept-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-{(1R,2S,3S,4S)-3-[(Phenylsulfonyl)amino]bicyclo[2.2.1]hept-2-yl}hept-5-enoic acid
112966-96-8 [RN]
5,7-(3-Phenylsulfonylamino[2.2.1]bicyclohept-2-yl)heptenoic Acid
5-Heptenoic acid, 7-[(1R,2S,3S,4S)-3-[(phenylsulfonyl)amino]bicyclo[2.2.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
742F5K270Q
Acide (5Z)-7-{(1R,2S,3S,4S)-3-[(phénylsulfonyl)amino]bicyclo[2.2.1]hept-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6C4W5D1SE7 [DBID]
7348 [DBID]
S 1452 [DBID]
UNII:6C4W5D1SE7 [DBID]
S 145 [DBID]
S-145 [DBID]
S-1452 [DBID]
UNII-6C4W5D1SE7 [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: 563.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 294.5±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 107.73
ACD/KOC (pH 5.5): 582.89
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 9.32
Polar Surface Area: 92 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 298.6±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-011  (Modified Grain method)
    Subcooled liquid VP: 6.16E-009 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):  0.6737
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54845 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 :   3.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7686
   Biowin2 (Non-Linear Model)     :   0.5226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1303
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5186
 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):  8.21E-007 Pa (6.16E-009 mm Hg)
  Log Koa (Koawin est  ): 13.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0338 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.6338 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.475 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.356 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6044
      Log Koc:  3.781 

 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: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.223E+007  hours   (1.343E+006 days)
    Half-Life from Model Lake : 3.515E+008  hours   (1.465E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.053           1.23         1000       
   Water     16.2            360          1000       
   Soil      68.5            720          1000       
   Sediment  15.3            3.24e+003    0          
     Persistence Time: 679 hr

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