ChemSpider 2D Image | N2-Phenyl-N7-(3,4,5-trimethoxybenzyl)thiazolo[5,4-d]pyrimidine-2,7-diamine | C21H21N5O3S

N2-Phenyl-N7-(3,4,5-trimethoxybenzyl)thiazolo[5,4-d]pyrimidine-2,7-diamine

  • Molecular FormulaC21H21N5O3S
  • Average mass423.488 Da
  • Monoisotopic mass423.136505 Da
  • ChemSpider ID9843743

More details:

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

871266-77-2 [RN]
N2-Phenyl-N7-(3,4,5-trimethoxybenzyl)[1,3]thiazolo[5,4-d]pyrimidin-2,7-diamin [German] [ACD/IUPAC Name]
N2-Phenyl-N7-(3,4,5-trimethoxybenzyl)[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine [ACD/IUPAC Name]
N2-Phényl-N7-(3,4,5-triméthoxybenzyl)[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine [French] [ACD/IUPAC Name]
N2-Phenyl-N7-(3,4,5-trimethoxybenzyl)thiazolo[5,4-d]pyrimidine-2,7-diamine
Thiazolo[5,4-d]pyrimidine-2,7-diamine, N2-phenyl-N7-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
N2-Phenyl-N7-[(3,4,5-trimethoxyphenyl)methyl][1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
THIAZOLO[5,4-D]PYRIMIDINE-2,7-DIAMINE,N2-PHENYL-N7-[(3,4,5-TRIMETHOXYPHENYL)METHYL]-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 320.0±34.3 °C
Index of Refraction: 1.701
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 349.45
ACD/KOC (pH 5.5): 2296.68
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.41
ACD/KOC (pH 7.4): 2316.15
Polar Surface Area: 119 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 310.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  1.447
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -19.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6023
   Biowin2 (Non-Linear Model)     :   0.8488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8411  (months      )
   Biowin4 (Primary Survey Model) :   3.2562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2662
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0232
 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):  4.76E-008 Pa (3.57E-010 mm Hg)
  Log Koa (Koawin est  ): 23.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63 
       Octanol/air (Koa) model:  6.15E+010 
   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 = 411.1750 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.730 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    :  1.964E+005
      Log Koc:  5.293 

 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 = 2.167 (BCF = 146.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.353E+018  hours   (9.805E+016 days)
    Half-Life from Model Lake : 2.567E+019  hours   (1.07E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1e-011          0.624        1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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