ChemSpider 2D Image | (2E)-4-[(4-Amino-6-chloro-2-pyrimidinyl)sulfanyl]-N,N-diethyl-2-butenamide | C12H17ClN4OS

(2E)-4-[(4-Amino-6-chloro-2-pyrimidinyl)sulfanyl]-N,N-diethyl-2-butenamide

  • Molecular FormulaC12H17ClN4OS
  • Average mass300.808 Da
  • Monoisotopic mass300.081146 Da
  • ChemSpider ID4976958

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[(4-Amino-6-chlor-2-pyrimidinyl)sulfanyl]-N,N-diethyl-2-butenamid [German] [ACD/IUPAC Name]
(2E)-4-[(4-Amino-6-chloro-2-pyrimidinyl)sulfanyl]-N,N-diethyl-2-butenamide [ACD/IUPAC Name]
(2E)-4-[(4-Amino-6-chloro-2-pyrimidinyl)sulfanyl]-N,N-diéthyl-2-buténamide [French] [ACD/IUPAC Name]
(2E)-4-[(4-amino-6-chloropyrimidin-2-yl)sulfanyl]-N,N-diethylbut-2-enamide
2-Butenamide, 4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-N,N-diethyl-, (2E)- [ACD/Index Name]
(E)-4-(4-Amino-6-chloro-pyrimidin-2-ylsulfanyl)-but-2-enoic acid diethylamide
(E)-N,N-Diethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CHEMBL123959
Olefinic pyrimidine der.

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

AIDS070194 [DBID]
AIDS-070194 [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: 515.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.3±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 79.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.96
ACD/KOC (pH 5.5): 338.07
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.96
ACD/KOC (pH 7.4): 338.07
Polar Surface Area: 97 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 232.3±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  1056
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.322E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -11.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3983
   Biowin2 (Non-Linear Model)     :   0.0763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.3455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0380
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7355
 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):  9.21E-005 Pa (6.91E-007 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.54 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6060 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.2660 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.193 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.8
      Log Koc:  2.640 

 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 = 0.256 (BCF = 1.804)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+010  hours   (7.257E+008 days)
    Half-Life from Model Lake :   1.9E+011  hours   (7.917E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.52e-006       2.27         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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