ChemSpider 2D Image | UNII:0YY87TLX8U | C18H20ClN3O5S2

UNII:0YY87TLX8U

  • Molecular FormulaC18H20ClN3O5S2
  • Average mass457.952 Da
  • Monoisotopic mass457.053284 Da
  • ChemSpider ID90241

More details:

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

3,11a-(Iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indole-4,12(3H)-dione, 9-chloro-5a,6,10b,11-tetrahydro-10b-hydroxy-7,8-dimethoxy-3,6,13-trimethyl- [ACD/Index Name]
3,11a-Epidithio-11aH-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4-dione, 9-chloro-2,3,5a,6,10b,11-hexahydro-10b-hydroxy-7,8-dimethoxy-2,3,6-trimethyl-
6-Chlor-3-hydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-13,17-dion [German] [ACD/IUPAC Name]
6-Chloro-3-hydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione [ACD/IUPAC Name]
6-Chloro-3-hydroxy-7,8-diméthoxy-10,14,18-triméthyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadéca-4,6,8-triène-13,17-dione [French] [ACD/IUPAC Name]
UNII:0YY87TLX8U
3351-96-0 [RN]
SPORIDESMIN B

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

NSC 246153 [DBID]
NSC246153 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 740.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 401.6±32.9 °C
Index of Refraction: 1.755
Molar Refractivity: 111.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.35
ACD/KOC (pH 5.5): 482.21
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.36
ACD/KOC (pH 7.4): 482.32
Polar Surface Area: 133 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 88.1±5.0 dyne/cm
Molar Volume: 273.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-016  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  37.24
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1636.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -11.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2742
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1601
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9973
 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):  7.63E-012 Pa (5.72E-014 mm Hg)
  Log Koa (Koawin est  ): 13.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+005 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 477.1414 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.140 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    :  78.36
      Log Koc:  1.894 

 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 = 0.699 (BCF = 5.003)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.564E+009  hours   (3.985E+008 days)
    Half-Life from Model Lake : 1.043E+011  hours   (4.347E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0167          0.538        1000       
   Water     34.1            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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