ChemSpider 2D Image | 6-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5-nitro-N,N'-diphenyl-2,4-pyrimidinediamine | C26H24N6O2

6-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5-nitro-N,N'-diphenyl-2,4-pyrimidinediamine

  • Molecular FormulaC26H24N6O2
  • Average mass452.508 Da
  • Monoisotopic mass452.196075 Da
  • ChemSpider ID4865098

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Pyrimidinediamine, 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-N2,N4-diphenyl- [ACD/Index Name]
6-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5-nitro-N,N'-diphenyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-{(E)-2-[4-(Dimethylamino)phenyl]vinyl}-5-nitro-N,N'-diphenyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-{(E)-2-[4-(Diméthylamino)phényl]vinyl}-5-nitro-N,N'-diphényl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
(4-{(1E)-2-[2,6-bis(phenylamino)-5-nitropyrimidin-4-yl]vinyl}phenyl)dimethylamine
2,4-dianilino-6-{2-[4-(dimethylamino)phenyl]vinyl}-5-nitropyrimidine
328971-11-5 [RN]
6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
DMLOEBAFQCNNHL-OBGWFSINSA-N

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

AN-023/13305002 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.2±34.3 °C
Index of Refraction: 1.754
Molar Refractivity: 139.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8280.62
ACD/KOC (pH 5.5): 22009.94
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8517.13
ACD/KOC (pH 7.4): 22638.56
Polar Surface Area: 99 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 341.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-022  (Modified Grain method)
    Subcooled liquid VP: 5.15E-019 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):  1.542
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.457E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -23.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1151
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6984  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9183
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4380
 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):  6.87E-017 Pa (5.15E-019 mm Hg)
  Log Koa (Koawin est  ): 26.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E+010 
       Octanol/air (Koa) model:  1.13E+014 
   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 = 258.9296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.5296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.742 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.894 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.521E+007
      Log Koc:  7.402 

 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 = 1.972 (BCF = 93.65)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.942E+021  hours   (3.309E+020 days)
    Half-Life from Model Lake : 8.664E+022  hours   (3.61E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.44e-006       0.682        1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

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