ChemSpider 2D Image | Gusperimus | C17H37N7O3

Gusperimus

  • Molecular FormulaC17H37N7O3
  • Average mass387.521 Da
  • Monoisotopic mass387.295776 Da
  • ChemSpider ID49995

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Featured data source



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

(±)-15-Deoxyspergualin
104317-84-2 [RN]
15-deoxyspergulin
98629-43-7 [RN]
Deoxyspergualin
Gusperimus [INN] [Wiki]
Heptanamide, 7-[(aminoiminomethyl)amino]-N-[2-[[4-[(3-aminopropyl)amino]butyl]amino]-1-hydroxy-2-oxoethyl]- [ACD/Index Name]
N-[2-({4-[(3-Aminopropyl)amino]butyl}amino)-1-hydroxy-2-oxoethyl]-7-carbamimidamidoheptanamid [German] [ACD/IUPAC Name]
N-[2-({4-[(3-Aminopropyl)amino]butyl}amino)-1-hydroxy-2-oxoethyl]-7-carbamimidamidoheptanamide [ACD/IUPAC Name]
N-[2-({4-[(3-Aminopropyl)amino]butyl}amino)-1-hydroxy-2-oxoéthyl]-7-carbamimidamidoheptanamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS031308 [DBID]
AIDS-031308 [DBID]
NCI60_003229 [DBID]
NSC356894 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 101.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 10
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -6.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 307.2±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) =  -2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-018  (Modified Grain method)
    Subcooled liquid VP: 3.19E-015 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):  2.659e+004
       log Kow used: -2.54 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.323E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.54  (KowWin est)
  Log Kaw used:  -23.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4497
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.2746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3597
 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):  4.25E-013 Pa (3.19E-015 mm Hg)
  Log Koa (Koawin est  ): 20.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+006 
       Octanol/air (Koa) model:  7.8E+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 = 209.7506 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  3220
      Log Koc:  3.508 

 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: -2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.192E+021  hours   (2.163E+020 days)
    Half-Life from Model Lake : 5.664E+022  hours   (2.36E+021 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       1.78e-009       1.22         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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