ChemSpider 2D Image | 4-(1,3-dithian-2-yl)-N,N-dimethylaniline | C12H17NS2

4-(1,3-dithian-2-yl)-N,N-dimethylaniline

  • Molecular FormulaC12H17NS2
  • Average mass239.400 Da
  • Monoisotopic mass239.080246 Da
  • ChemSpider ID518794

More details:

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

4-(1,3-Dithian-2-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(1,3-dithian-2-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(1,3-Dithian-2-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1,3-dithian-2-yl)-N,N-dimethyl- [ACD/Index Name]
(4-(1,3-dithian-2-yl)phenyl)dimethylamine
(E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-phenyl-prop-2-en-1-one
2-(4-(dimethylamino)phenyl)-1,3-dithiane
2-[4-(Dimethylamino)phenyl]-1,3-dithiane
24588-75-8 [RN]
Aniline, p-(m-dithian-2-yl)-N,N-dimethyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 389.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.4±27.9 °C
Index of Refraction: 1.626
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 404.05
ACD/KOC (pH 5.5): 2455.61
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.33
ACD/KOC (pH 7.4): 2815.88
Polar Surface Area: 54 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 207.6±3.0 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  10.6
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.0683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0018
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1066
 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):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 10.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  0.00931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.2939 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.433 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2911
      Log Koc:  3.464 

 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 = 2.372 (BCF = 235.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+005  hours   (5991 days)
    Half-Life from Model Lake : 1.569E+006  hours   (6.537E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0189          0.748        1000       
   Water     14.6            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  3.35            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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