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Search term: UABIXNSHHIMZEP-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N,N-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine | C16H20N2S

N,N-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine

  • Molecular FormulaC16H20N2S
  • Average mass272.408 Da
  • Monoisotopic mass272.134705 Da
  • ChemSpider ID8260185

More details:

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

2-({2-[(Dimethylamino)methyl]phenyl}sulfanyl)-5-methylanilin [German] [ACD/IUPAC Name]
2-({2-[(Dimethylamino)methyl]phenyl}sulfanyl)-5-methylaniline [ACD/IUPAC Name]
2-({2-[(Diméthylamino)méthyl]phényl}sulfanyl)-5-méthylaniline [French] [ACD/IUPAC Name]
2-[(2-Amino-4-methylphenyl)thio]-N,N-di-; methylbenzenemethanamine
627490-01-1 [RN]
Benzenemethanamine, 2-[(2-amino-4-methylphenyl)thio]-N,N-dimethyl- [ACD/Index Name]
N,N-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine
1049740-95-5 [RN]
2-(2-((dimethylamino)methyl)phenylthio)-5-methylbenzenamine
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methyl-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PP549Z0645 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 176.0±27.9 °C
Index of Refraction: 1.635
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.68
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 14.31
ACD/KOC (pH 7.4): 111.32
Polar Surface Area: 55 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 238.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 6.58E-006 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):  131.3
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.336E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2335
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1326  (months      )
   Biowin4 (Primary Survey Model) :   2.9898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2967
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7229
 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):  0.000877 Pa (6.58E-006 mm Hg)
  Log Koa (Koawin est  ): 13.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  4.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.2586 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.032 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.952E+004
      Log Koc:  4.290 

 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 = 2.129 (BCF = 134.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+008  hours   (6.01E+006 days)
    Half-Life from Model Lake : 1.573E+009  hours   (6.556E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       3.66e-005       0.968        1000       
   Water     8.93            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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