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ChemSpider 2D Image | 5-Iodo-2-({2-[(methylamino)methyl]phenyl}sulfanyl)aniline | C14H15IN2S

5-Iodo-2-({2-[(methylamino)methyl]phenyl}sulfanyl)aniline

  • Molecular FormulaC14H15IN2S
  • Average mass370.252 Da
  • Monoisotopic mass370.000061 Da
  • ChemSpider ID8627196

More details:

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

5-Iod-2-({2-[(methylamino)methyl]phenyl}sulfanyl)anilin [German] [ACD/IUPAC Name]
5-Iodo-2-({2-[(methylamino)methyl]phenyl}sulfanyl)aniline [ACD/IUPAC Name]
5-Iodo-2-({2-[(méthylamino)méthyl]phényl}sulfanyl)aniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 2-[(2-amino-4-iodophenyl)thio]-N-methyl- [ACD/Index Name]
5-Iodo-2-(2-methylaminomethyl-phenylsulfanyl)-phenylamine
CHEMBL278809
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL278809/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 426.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 211.8±28.7 °C
Index of Refraction: 1.711
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.79
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 35.76
Polar Surface Area: 63 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 227.3±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-008  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  15.5
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.38 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 :   6.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.795E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2673
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2255  (months      )
   Biowin4 (Primary Survey Model) :   3.1214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8956
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0194
 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):  0.000114 Pa (8.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.8554 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.68E+004
      Log Koc:  4.225 

 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 = 2.444 (BCF = 277.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+009  hours   (7.323E+007 days)
    Half-Life from Model Lake : 1.917E+010  hours   (7.989E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       6.64e-006       1.95         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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