ChemSpider 2D Image | N,N'-[(2,5-Dimethyl-3,4-thienediyl)bis(methylene)]dianiline | C20H22N2S

N,N'-[(2,5-Dimethyl-3,4-thienediyl)bis(methylene)]dianiline

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID587182

More details:






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

3,4-Thiophenedimethanamine, 2,5-dimethyl-N3,N4-diphenyl- [ACD/Index Name]
N,N'-[(2,5-Dimethyl-3,4-thiendiyl)dimethylen]dianilin [German] [ACD/IUPAC Name]
N,N'-[(2,5-Dimethyl-3,4-thienediyl)bis(methylene)]dianiline [ACD/IUPAC Name]
N,N'-[(2,5-Diméthyl-3,4-thiènediyl)diméthylène]dianiline [French] [ACD/IUPAC Name]
N,N'-[(2,5-Dimethylthiene-3,4-diyl)bis(methylene)]dianiline
({2,5-dimethyl-4-[(phenylamino)methyl](3-thienyl)}methyl)phenylamine
110590-87-9 [RN]
N,N'-[(2,5-dimethylthiene-3,4-diyl)di(methylene)]dianiline
N,N'-[(2,5-dimethylthiene-3,4-diyl)dimethanediyl]dianiline
N-[[4-(anilinomethyl)-2,5-dimethylthiophen-3-yl]methyl]aniline

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

A1378/0061722 [DBID]
EU-0084784 [DBID]
TimTec1_002241 [DBID]
ZINC00036737 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 487.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.6±27.3 °C
Index of Refraction: 1.678
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2633.98
ACD/KOC (pH 5.5): 9449.34
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2961.71
ACD/KOC (pH 7.4): 10625.08
Polar Surface Area: 52 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 271.8±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  0.5018
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.982E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.3471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1110  (months      )
   Biowin4 (Primary Survey Model) :   3.0384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5089
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9957
 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):  6.44E-005 Pa (4.83E-007 mm Hg)
  Log Koa (Koawin est  ): 14.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  40.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.3638 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.741E+005
      Log Koc:  5.573 

 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 = 3.138 (BCF = 1373)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.51E+007  hours   (3.129E+006 days)
    Half-Life from Model Lake : 8.193E+008  hours   (3.414E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000181        1.29         1000       
   Water     6.25            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.3            1.3e+004     0          
     Persistence Time: 3.46e+003 hr




                    

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