ChemSpider 2D Image | 5-(3,4-Dichlorophenyl)-6-[(3-methyl-4-nitrophenoxy)methyl]-2,4-pyrimidinediamine | C18H15Cl2N5O3

5-(3,4-Dichlorophenyl)-6-[(3-methyl-4-nitrophenoxy)methyl]-2,4-pyrimidinediamine

  • Molecular FormulaC18H15Cl2N5O3
  • Average mass420.249 Da
  • Monoisotopic mass419.055206 Da
  • ChemSpider ID372461

More details:

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

2,4-Pyrimidinediamine, 5-(3,4-dichlorophenyl)-6-[(3-methyl-4-nitrophenoxy)methyl]- [ACD/Index Name]
5-(3,4-Dichlorophenyl)-6-[(3-methyl-4-nitrophenoxy)methyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-(3,4-Dichlorophényl)-6-[(3-méthyl-4-nitrophénoxy)méthyl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-(3,4-dichlorophenyl)-6-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-2,4-diamine
5-(3,4-Dichlorphenyl)-6-[(3-methyl-4-nitrophenoxy)methyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
2,4-PYRIMIDINEDIAMINE,5-(3,4-DICHLOROPHENYL)-6-[(3-METHYL-4-NITROPHENOXY)METHYL]-
21975-82-6 [RN]
5-(3,4-dichlorophenyl)-6-((3-methyl-4-nitrophenoxy)methyl)pyrimidine-2,4-diamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL265177/

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

NCGC00014282 [DBID]
NCIStruc1_001349 [DBID]
NCIStruc2_001691 [DBID]
NSC126710 [DBID]
NSC-126710 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 700.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.7±35.7 °C
Index of Refraction: 1.689
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 483.13
ACD/KOC (pH 5.5): 2549.07
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 757.90
ACD/KOC (pH 7.4): 3998.79
Polar Surface Area: 133 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 282.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.2566
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07013 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4033
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2848  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5942  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7985
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5118
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  7.85E+004 
   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 = 205.8334 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   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    :  4.524E+004
      Log Koc:  4.656 

 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 = 2.511 (BCF = 324)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+012  hours   (4.426E+010 days)
    Half-Life from Model Lake : 1.159E+013  hours   (4.828E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       2.61e-005       1.25         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.24e+003 hr

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