ChemSpider 2D Image | mopidamol | C19H31N7O4

mopidamol

  • Molecular FormulaC19H31N7O4
  • Average mass421.494 Da
  • Monoisotopic mass421.243744 Da
  • ChemSpider ID24383

More details:

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

13665-88-8 [RN]
2,2',2'',2'''-[(4-Piperidinopyrimido[5,4-d]-pyrimidine-2,6-diyl)dinitrilo]tetraethanol
2,2',2'',2'''-[[4-(1-Piperidinyl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo]tetrakisethanol
2,2',2'',2'''-{[4-(1-Piperidinyl)pyrimido[5,4-d]pyrimidin-2,6-diyl]dinitrilo}tetraethanol [German] [ACD/IUPAC Name]
2,2',2'',2'''-{[4-(1-Piperidinyl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo}tetraethanol [ACD/IUPAC Name]
2,2',2'',2'''-{[4-(1-Pipéridinyl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo}tetraéthanol [French] [ACD/IUPAC Name]
2,2',2'',2'''-{[4-(Piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diyl]dinitrilo}tetraethanol
2,6-Bis(diethanolamino)-4-piperidinopyrimido[5,4-d]pyrimidine
237-145-6 [EINECS]
4Q0IWP8B8O
More...

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

4337 [DBID]
BRN 0587985 [DBID]
RA 233 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 738.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.5±35.7 °C
Index of Refraction: 1.687
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.27
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.85
Polar Surface Area: 142 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 89.7±3.0 dyne/cm
Molar Volume: 300.7±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-018  (Modified Grain method)
    MP  (exp database):  157.5 deg C
    Subcooled liquid VP: 1.91E-016 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):  75.68
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.178E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -18.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5660
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1432  (months      )
   Biowin4 (Primary Survey Model) :   2.8934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3504
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3450
 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):  2.55E-014 Pa (1.91E-016 mm Hg)
  Log Koa (Koawin est  ): 18.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+008 
       Octanol/air (Koa) model:  7.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.9868 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.023 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.8
      Log Koc:  2.731 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.54E+016  hours   (3.975E+015 days)
    Half-Life from Model Lake : 1.041E+018  hours   (4.336E+016 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       4.44e-005       0.901        1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement