ChemSpider 2D Image | 2-{[3-(4-Bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide | C25H28BrN3OS

2-{[3-(4-Bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide

  • Molecular FormulaC25H28BrN3OS
  • Average mass498.478 Da
  • Monoisotopic mass497.113647 Da
  • ChemSpider ID20241407

More details:

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

2-{[3-(4-Bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{[3-(4-Bromophényl)-8-méthyl-1,4-diazaspiro[4.5]déca-1,3-dién-2-yl]sulfanyl}-N-(3,4-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{[3-(4-Bromphenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[3-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]thio]-N-(3,4-dimethylphenyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 132.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 48301.75
ACD/KOC (pH 5.5): 63801.38
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 98432.13
ACD/KOC (pH 7.4): 130018.20
Polar Surface Area: 79 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 361.9±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) =  10.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-014  (Modified Grain method)
    Subcooled liquid VP: 1.86E-011 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):  8.216e-007
       log Kow used: 10.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5002e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.48  (KowWin est)
  Log Kaw used:  -9.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5354
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9718
 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):  2.48E-009 Pa (1.86E-011 mm Hg)
  Log Koa (Koawin est  ): 20.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+003 
       Octanol/air (Koa) model:  4.81E+007 
   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 =  57.3985 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 Hrs
   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    :  8.357E+006
      Log Koc:  6.922 

 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: 10.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.467E+008  hours   (1.445E+007 days)
    Half-Life from Model Lake : 3.783E+009  hours   (1.576E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0144          4.47         1000       
   Water     0.712           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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