Found 2104 results

Search term: MF = 'C_{27}H_{32}N_{2}O_{4}S'
ChemSpider 2D Image | 5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-hydroxy-3-methoxyphenyl thiocyanate | C27H32N2O4S

5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-hydroxy-3-methoxyphenyl thiocyanate

  • Molecular FormulaC27H32N2O4S
  • Average mass480.619 Da
  • Monoisotopic mass480.208282 Da
  • ChemSpider ID867659

More details:

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

5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-hydroxy-3-methoxyphenyl thiocyanate [ACD/IUPAC Name]
5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-hydroxy-3-methoxyphenylthiocyanat [German] [ACD/IUPAC Name]
Thiocyanate de 5-(10-éthyl-3,3,6,6-tétraméthyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-décahydro-9-acridinyl)-2-hydroxy-3-méthoxyphényle [French] [ACD/IUPAC Name]
Thiocyanic acid, 5-(10-ethyl-1,2,3,4,5,6,7,8,9,10-decahydro-3,3,6,6-tetramethyl-1,8-dioxo-9-acridinyl)-2-hydroxy-3-methoxyphenyl ester [ACD/Index Name]
[5-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-hydroxy-3-methoxyphenyl] thiocyanate
10-ethyl-9-(4-hydroxy-3-methoxy-5-thiocyanatophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
664353-30-4 [RN]
XIYDSFRVRBOTAY-UHFFFAOYSA-N

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

AH-487/41443193 [DBID]
ZINC00661350 [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: 613.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 324.5±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 132.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 865.98
    ACD/KOC (pH 5.5): 4388.92
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 394.85
    ACD/KOC (pH 7.4): 2001.15
    Polar Surface Area: 116 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 373.1±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  0.0217
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50258 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.177E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -17.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2617
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5633  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0349
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6360
 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):  8.35E-011 Pa (6.26E-013 mm Hg)
  Log Koa (Koawin est  ): 23.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  3.61E+010 
   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 = 217.4928 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  7.203E+004
      Log Koc:  4.858 

 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 = 3.486 (BCF = 3061)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.796E+016  hours   (1.165E+015 days)
    Half-Life from Model Lake : 3.051E+017  hours   (1.271E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       1.59e-007       0.722        1000       
   Water     2.08            4.32e+003    1000       
   Soil      72.4            8.64e+003    1000       
   Sediment  25.5            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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