ChemSpider 2D Image | N'-[4,6-Di(2-thienyl)-2-pyrimidinyl]-N,N-dimethyl-1,2-ethanediamine | C16H18N4S2

N'-[4,6-Di(2-thienyl)-2-pyrimidinyl]-N,N-dimethyl-1,2-ethanediamine

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID130596

More details:






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

1,2-Ethanediamine, N'-(4,6-di-2-thienyl-2-pyrimidinyl)-N,N-dimethyl-
1,2-Ethanediamine, N2-(4,6-di-2-thienyl-2-pyrimidinyl)-N1,N1-dimethyl- [ACD/Index Name]
N'-[4,6-Di(2-thienyl)-2-pyrimidinyl]-N,N-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-[4,6-Di(2-thienyl)-2-pyrimidinyl]-N,N-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-[4,6-Di(2-thiényl)-2-pyrimidinyl]-N,N-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N'-[4,6-di(thiophen-2-yl)pyrimidin-2-yl]-N,N-dimethylethane-1,2-diamine
1,2-ETHANEDIAMINE, N'-(4,6-DI-2-THIENYL-PYRIMIDIN-2-YL)-N,N-DIMETHYL-
119184-15-5 [RN]
129224-83-5 [RN]
4,6-diThien-2-yl-2-NHEtNMe2-Pyr
More...

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

AIDS001938 [DBID]
AIDS-001938 [DBID]
NCI60_005678 [DBID]
NSC 619010 [DBID]
NSC619010 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 503.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.1±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.86
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 17.15
Polar Surface Area: 98 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 261.6±3.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  127.5
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -9.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1512
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0791  (months      )
   Biowin4 (Primary Survey Model) :   2.9746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3563
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2918
 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):  8.92E-006 Pa (6.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1956 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+004
      Log Koc:  4.085 

 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 = 1.835 (BCF = 68.45)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+008  hours   (4.815E+006 days)
    Half-Life from Model Lake : 1.261E+009  hours   (5.253E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000843        1.86         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.495           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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