ChemSpider 2D Image | {2-[(8Z,10R,10aS)-2-Amino-4,4,9-trihydroxy-8-imino-8,9,10,10a-tetrahydro-3H,4H-pyrazolo[1,5-c]pyrrolo[3,2-d]pyrimidin-10-yl]-1,1-dihydroxyethyl}sulfamic acid | C10H17N7O8S

{2-[(8Z,10R,10aS)-2-Amino-4,4,9-trihydroxy-8-imino-8,9,10,10a-tetrahydro-3H,4H-pyrazolo[1,5-c]pyrrolo[3,2-d]pyrimidin-10-yl]-1,1-dihydroxyethyl}sulfamic acid

  • Molecular FormulaC10H17N7O8S
  • Average mass395.349 Da
  • Monoisotopic mass395.085938 Da
  • ChemSpider ID2300274

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

{2-[(8Z,10R,10aS)-2-Amino-4,4,9-trihydroxy-8-imino-8,9,10,10a-tetrahydro-3H,4H-pyrazolo[1,5-c]pyrrolo[3,2-d]pyrimidin-10-yl]-1,1-dihydroxyethyl}sulfamic acid [ACD/IUPAC Name]
{2-[(8Z,10R,10aS)-2-Amino-4,4,9-trihydroxy-8-imino-8,9,10,10a-tetrahydro-3H,4H-pyrazolo[1,5-c]pyrrolo[3,2-d]pyrimidin-10-yl]-1,1-dihydroxyethyl}sulfamidsäure [German] [ACD/IUPAC Name]
Acide {2-[(8Z,10R,10aS)-2-amino-4,4,9-trihydroxy-8-imino-8,9,10,10a-tétrahydro-3H,4H-pyrazolo[1,5-c]pyrrolo[3,2-d]pyrimidin-10-yl]-1,1-dihydroxyéthyl}sulfamique [French] [ACD/IUPAC Name]
Sulfamic acid, N-[2-[(8Z,10R,10aS)-2-amino-8,9,10,10a-tetrahydro-4,4,9-trihydroxy-8-imino-3H,4H-pyrazolo[1,5-c]pyrrolo[3,2-d]pyrimidin-10-yl]-1,1-dihydroxyethyl]- [ACD/Index Name]
82810-44-4 [RN]
Carbamic acid, sulfo-, C-((2-amino-3a,4,5,6,9,10-hexahydro-5,10,10-trihydroxy-6-imino-1H,8H-pyrrolo(1,2-c)purin-4-yl)methyl) ester, (3aS-(3aα,4α,10aR*))-
Gonyautoxin VI
Gonyautoxin-VI

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

Density: 2.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.993
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -4.03
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 257 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 181.4±7.0 dyne/cm
Molar Volume: 157.4±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) =  -6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-022  (Modified Grain method)
    Subcooled liquid VP: 1.03E-018 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: -6.39 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.39  (KowWin est)
  Log Kaw used:  -30.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0075
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1547
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1423
 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):  1.37E-016 Pa (1.03E-018 mm Hg)
  Log Koa (Koawin est  ): 24.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+010 
       Octanol/air (Koa) model:  3.73E+011 
   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 = 126.8621 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 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    :  145.1
      Log Koc:  2.162 

 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: -6.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+029  hours   (7.394E+027 days)
    Half-Life from Model Lake : 1.936E+030  hours   (8.066E+028 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       1.26e-013       2.02         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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