Found 37 results

Search term: MF = 'C_{22}H_{32}N_{2}S'
ChemSpider 2D Image | 2-(Butylsulfanyl)-N~1~-(4-methyl-2-pentanyl)-N~4~-phenyl-1,4-benzenediamine | C22H32N2S

2-(Butylsulfanyl)-N1-(4-methyl-2-pentanyl)-N4-phenyl-1,4-benzenediamine

  • Molecular FormulaC22H32N2S
  • Average mass356.568 Da
  • Monoisotopic mass356.228607 Da
  • ChemSpider ID3786153

More details:

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

1,4-Benzenediamine, 2-(butylthio)-N1-(1,3-dimethylbutyl)-N4-phenyl- [ACD/Index Name]
2-(Butylsulfanyl)-N1-(4-methyl-2-pentanyl)-N4-phenyl-1,4-benzenediamine [ACD/IUPAC Name]
2-(Butylsulfanyl)-N1-(4-méthyl-2-pentanyl)-N4-phényl-1,4-benzènediamine [French] [ACD/IUPAC Name]
2-(Butylsulfanyl)-N1-(4-methyl-2-pentanyl)-N4-phenyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
2-(Butylsulfanyl)-N1-(4-methylpentan-2-yl)-N4-phenylbenzene-1,4-diamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 480.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.5±27.3 °C
Index of Refraction: 1.573
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 6259.32
ACD/KOC (pH 5.5): 11623.17
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 28702.02
ACD/KOC (pH 7.4): 53297.93
Polar Surface Area: 49 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 343.0±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 5.11E-007 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):  0.009643
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.028E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -8.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3468
   Biowin2 (Non-Linear Model)     :   0.0975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5003
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1286
 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):  6.81E-005 Pa (5.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.1827 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.397E+006
      Log Koc:  6.145 

 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 = 4.501 (BCF = 3.168e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.828E+006  hours   (2.012E+005 days)
    Half-Life from Model Lake : 5.267E+007  hours   (2.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00211         1.08         1000       
   Water     1.98            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 3.77e+003 hr

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