ChemSpider 2D Image | [(3aS,4R,10S,10aS)-2,6-Diamino-10-hydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | C10H17N7O3

[(3aS,4R,10S,10aS)-2,6-Diamino-10-hydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

  • Molecular FormulaC10H17N7O3
  • Average mass283.287 Da
  • Monoisotopic mass283.139282 Da
  • ChemSpider ID138063
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(3aS,4R,10S,10aS)-2,6-Diamino-10-hydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate [ACD/IUPAC Name]
[(3aS,4R,10S,10aS)-2,6-Diamino-10-hydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methylcarbamat [German] [ACD/IUPAC Name]
3H,8H-Pyrrolo[1,2-c]purine-4-methanol, 2,6-diamino-3a,4,9,10-tetrahydro-10-hydroxy-, α-carbamate, (3aS,4R,10S,10aS)- [ACD/Index Name]
Carbamate de [(3aS,4R,10S,10aS)-2,6-diamino-10-hydroxy-3a,4,9,10-tétrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]méthyle [French] [ACD/IUPAC Name]
[(4R,10S,10AS,10BS)-2,6-DIAMINO-10-HYDROXY-3H,4H,8H,9H,10H,10BH-PYRROLO[1,2-C]PURIN-4-YL]METHYL CARBAMATE
1H,8H-Pyrrolo(1,2-c)purine-4-methanol, 2,6-diamino-3a,4,9,10-tetrahydro-10-hydroxy-, α-carbamate, (3aS-(3aα,4α,10α,10aR*))-
1H,8H-PYRROLO[1,2-C]PURINE-4-METHANOL,2,6-DIAMINO-3A,4,9,10-TETRAHYDRO-10-HYDROXY-, 4-CARBAMATE, (3AS,4R,10S,10AS)-
75352-30-6 [RN]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 638.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 340.2±34.3 °C
Index of Refraction: 1.967
Molar Refractivity: 63.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -3.77
ACD/LogD (pH 5.5): -5.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 127.7±7.0 dyne/cm
Molar Volume: 129.8±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) =  -5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.73E-011 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):  1e+006
       log Kow used: -5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.269E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.43  (KowWin est)
  Log Kaw used:  -25.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.3520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1808
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5389
 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):  3.64E-009 Pa (2.73E-011 mm Hg)
  Log Koa (Koawin est  ): 20.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  824 
       Octanol/air (Koa) model:  4.73E+007 
   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 = 154.0752 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 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    :  171
      Log Koc:  2.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.088E+024  hours   (8.699E+022 days)
    Half-Life from Model Lake : 2.278E+025  hours   (9.49E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.19e-016       1.67         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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