ChemSpider 2D Image | Wr-81844 | C19H25Cl2N7

Wr-81844

  • Molecular FormulaC19H25Cl2N7
  • Average mass422.355 Da
  • Monoisotopic mass421.154846 Da
  • ChemSpider ID28276

More details:






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

1-(3,4-Dichlorophenyl)-2-{4-[(1-ethyl-3-piperidinyl)amino]-6-methyl-2-pyrimidinyl}guanidine [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-2-{4-[(1-éthyl-3-pipéridinyl)amino]-6-méthyl-2-pyrimidinyl}guanidine [French] [ACD/IUPAC Name]
1-(3,4-Dichlorophenyl)-3-{4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl}guanidine
1-(3,4-Dichlorphenyl)-2-{4-[(1-ethyl-3-piperidinyl)amino]-6-methyl-2-pyrimidinyl}guanidin [German] [ACD/IUPAC Name]
Guanidine, N-(3,4-dichlorophenyl)-N''-[4-[(1-ethyl-3-piperidinyl)amino]-6-methyl-2-pyrimidinyl]- [ACD/Index Name]
N-(3,4-Dichloro-phenyl)-N'-[4-(1-ethyl-piperidin-3-ylamino)-6-methyl-pyrimidin-2-yl]-guanidine
Wr-81844
1-(3,4-dichlorophenyl)-2-[4-[(1-ethyl-3-piperidyl)amino]-6-methylpyrimidin-2-yl]guanidine
1-(3,4-DICHLOROPHENYL)-2-[4-[(1-ETHYL-PIPERIDIN-3-YL)AMINO]-6-METHYL-PYRIMIDIN-2-YL]GUANIDINE
1-(3,4-dichlorophenyl)-3-(4-((1-ethyl-3-piperidyl)amino)-6-methyl-2-pyrimidinyl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS088428 [DBID]
AIDS-088428 [DBID]
NCI60_002588 [DBID]
NSC 129407 [DBID]
NSC129407 [DBID]
NSC305761 [DBID]
WR 81844 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.5±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.94
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 33.17
ACD/KOC (pH 7.4): 193.25
Polar Surface Area: 91 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 300.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.78E-009 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):  43.66
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6957.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.200E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -19.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4365
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2531  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3344  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7168
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8466
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 22.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  7.4E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5102 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.877E+005
      Log Koc:  5.273 

 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 = 1.748 (BCF = 55.94)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.783E+017  hours   (4.076E+016 days)
    Half-Life from Model Lake : 1.067E+019  hours   (4.447E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       6.69e-013       1.56         1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr




                    

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