ChemSpider 2D Image | N-[4-[2-(2-methoxyethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide | C14H18N4O2S

N-[4-[2-(2-methoxyethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide

  • Molecular FormulaC14H18N4O2S
  • Average mass306.383 Da
  • Monoisotopic mass306.115051 Da
  • ChemSpider ID2704916

More details:

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

Acetamide, N-[4-[2-[(2-methoxyethyl)amino]-6H-1,3,4-thiadiazin-5-yl]phenyl]- [ACD/Index Name]
N-(4-{2-[(2-Methoxyethyl)amino]-6H-1,3,4-thiadiazin-5-yl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{2-[(2-Methoxyethyl)amino]-6H-1,3,4-thiadiazin-5-yl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{2-[(2-Méthoxyéthyl)amino]-6H-1,3,4-thiadiazin-5-yl}phényl)acétamide [French] [ACD/IUPAC Name]
N-[4-[2-(2-methoxyethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide

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

ZINC06048062 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 31.47
Polar Surface Area: 100 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 236.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-010  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  146
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4212.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -15.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4645
   Biowin2 (Non-Linear Model)     :   0.1110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5979
 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):  6.96E-006 Pa (5.22E-008 mm Hg)
  Log Koa (Koawin est  ): 17.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.8976 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  868
      Log Koc:  2.939 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+014  hours   (4.734E+012 days)
    Half-Life from Model Lake : 1.239E+015  hours   (5.164E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       1.96e-009       2.02         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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