ChemSpider 2D Image | 5-(N,N-dimethyl)amiloride | C8H12ClN7O

5-(N,N-dimethyl)amiloride

  • Molecular FormulaC8H12ClN7O
  • Average mass257.680 Da
  • Monoisotopic mass257.079193 Da
  • ChemSpider ID1727

More details:

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

5-(N,N-dimethyl)amiloride
1214-79-5 [RN]
2-Pyrazinecarboxamide, 3-amino-6-chloro-N-(diaminomethylene)-5-(dimethylamino)- [ACD/Index Name]
3-Amino-6-chlor-N-(diaminomethylen)-5-(dimethylamino)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminomethylene)-5-(dimethylamino)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminométhylène)-5-(diméthylamino)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
5-(N,N)-Dimethylamiloride
dimethylamiloride
2235-97-4 [RN]
3-Amino-5-(N,N-dimethylamino)-N-(aminoiminomethyl)-6-chloropyrazinecarboxamide
More...

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

3GC547293P [DBID]
UNII:3GC547293P [DBID]
A4562_SIGMA [DBID]
AIDS058739 [DBID]
AIDS-058739 [DBID]
DivK1c_006852 [DBID]
KBio1_001796 [DBID]
KBio2_002178 [DBID]
KBio2_004746 [DBID]
KBio2_007314 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 543.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±32.9 °C
Index of Refraction: 1.725
Molar Refractivity: 60.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.56
ACD/KOC (pH 5.5): 200.63
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.57
ACD/KOC (pH 7.4): 200.75
Polar Surface Area: 137 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 70.0±7.0 dyne/cm
Molar Volume: 153.1±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  4.297e+004
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -19.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0034
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0334  (months      )
   Biowin4 (Primary Survey Model) :   2.9142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2900
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0780
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 18.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  1.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5296 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.7
      Log Koc:  2.545 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.392E+017  hours   (1.83E+016 days)
    Half-Life from Model Lake : 4.791E+018  hours   (1.996E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.6e-014        1.05         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement