ChemSpider 2D Image | 3169 | C20H29N5O3

3169

  • Molecular FormulaC20H29N5O3
  • Average mass387.476 Da
  • Monoisotopic mass387.227051 Da
  • ChemSpider ID5437

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Featured data source



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

2,4(1H,3H)-Pyrimidinedione, 6-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl- [ACD/Index Name]
252-130-4 [EINECS]
3169
34661-75-1 [RN]
6-({3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl}amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-({3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl}amino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-({3-[4-(2-Méthoxyphényl)-1-pipérazinyl]propyl}amino)-1,3-diméthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-({3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
6-[[3-[4-(o-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil
6-[3-[4-(2-Methoxyphenyl)piperazinyl]propylamino]-1,3-dimethyluracil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B 66256 [DBID]
B-66256 [DBID]
BRN 0725782 [DBID]
D01333 [DBID]
DivK1c_006779 [DBID]
KBio1_001723 [DBID]
KBio2_001840 [DBID]
KBio2_004408 [DBID]
KBio2_006976 [DBID]
KBio3_002534 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 549.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 52.95
Polar Surface Area: 68 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 307.4±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) =  1.19
    Log Kow (Exper. database match) =  1.60
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-011  (Modified Grain method)
    MP  (exp database):  156-158 deg C
    Subcooled liquid VP: 4.32E-010 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):  157.4
       log Kow used: 1.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5193.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.414E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -16.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4383
   Biowin2 (Non-Linear Model)     :   0.0271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7996  (months      )
   Biowin4 (Primary Survey Model) :   2.8331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1143
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0544
 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):  5.76E-008 Pa (4.32E-010 mm Hg)
  Log Koa (Koawin est  ): 17.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.1 
       Octanol/air (Koa) model:  1.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.1824 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.908 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2174
      Log Koc:  3.337 

 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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (expkow database)

 Volatilization from Water:
    Henry LC:  2.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.239E+014  hours   (2.183E+013 days)
    Half-Life from Model Lake : 5.715E+015  hours   (2.381E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       5.79e-009       0.76         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr




                    

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