ChemSpider 2D Image | N-[4-(2-{4-[(Diaminomethylene)amino]phenyl}ethyl)-1,3-thiazol-2-yl]acetamide | C14H17N5OS

N-[4-(2-{4-[(Diaminomethylene)amino]phenyl}ethyl)-1,3-thiazol-2-yl]acetamide

  • Molecular FormulaC14H17N5OS
  • Average mass303.383 Da
  • Monoisotopic mass303.115387 Da
  • ChemSpider ID7993667

More details:

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

Acetamide, N-[4-[2-[4-[(diaminomethylene)amino]phenyl]ethyl]-2-thiazolyl]- [ACD/Index Name]
N-[4-(2-{4-[(Diaminomethylen)amino]phenyl}ethyl)-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-[4-(2-{4-[(Diaminomethylene)amino]phenyl}ethyl)-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
N-[4-(2-{4-[(Diaminométhylène)amino]phényl}éthyl)-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 83.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.55
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 135 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 219.6±7.0 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  180.9
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3799e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.758E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -19.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9226
   Biowin2 (Non-Linear Model)     :   0.9273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1337
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5321
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 21.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  6.38E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5344 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.31E+004
      Log Koc:  4.117 

 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 = 0.934 (BCF = 8.583)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.224E+017  hours   (3.427E+016 days)
    Half-Life from Model Lake : 8.972E+018  hours   (3.738E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       1.03e-012       4.98         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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