ChemSpider 2D Image | 6-(2-Chloroethoxy)-7H-purin-2-amine | C7H8ClN5O

6-(2-Chloroethoxy)-7H-purin-2-amine

  • Molecular FormulaC7H8ClN5O
  • Average mass213.624 Da
  • Monoisotopic mass213.041733 Da
  • ChemSpider ID113122

More details:






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

6-(2-Chlorethoxy)-7H-purin-2-amin [German] [ACD/IUPAC Name]
6-(2-Chloroethoxy)-7H-purin-2-amine [ACD/IUPAC Name]
6-(2-Chloroéthoxy)-7H-purin-2-amine [French] [ACD/IUPAC Name]
7H-Purin-2-amine, 6-(2-chloroethoxy)- [ACD/Index Name]
100217-09-2 [RN]
1H-Purine-2-amine, 6-(2-chloroethoxy)-
O(6)-(2-Chloroethyl)guanine
O(6)-2-Ceg
O6-(2-CHLOROETHYL)GUANINE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 617.2±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.1±33.7 °C
Index of Refraction: 1.713
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 57.55
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 57.58
Polar Surface Area: 90 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 86.5±3.0 dyne/cm
Molar Volume: 135.7±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-007 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):  1.686e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -8.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4326
   Biowin2 (Non-Linear Model)     :   0.1771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2223
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6782
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 8.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.00024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.0188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2933 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.86
      Log Koc:  1.671 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+007  hours   (5.678E+005 days)
    Half-Life from Model Lake : 1.487E+008  hours   (6.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00316         1.26         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 975 hr




                    

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