ChemSpider 2D Image | 1-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine | C8H21N7O2

1-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine

  • Molecular FormulaC8H21N7O2
  • Average mass247.298 Da
  • Monoisotopic mass247.175674 Da
  • ChemSpider ID571160
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidin [German] [ACD/IUPAC Name]
1-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine [ACD/IUPAC Name]
1-{(4S)-4-Amino-5-[(2-aminoéthyl)amino]pentyl}-3-nitroguanidine [French] [ACD/IUPAC Name]
Guanidine, N-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N'-nitro- [ACD/Index Name]
N-{(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine
(4s)-N-(4-amino-5[aminoethyl]aminopentyl)-N'-nitroguanidine
(4S)-N-{4-amino-5-[(2-aminoethylamino]pentyl}-N'-nitroguanidine
3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine
357965-98-1 [RN]
DP3
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 420.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.9±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 60.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -2.42
ACD/LogD (pH 5.5): -5.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 171.3±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) =  -5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-014  (Modified Grain method)
    Subcooled liquid VP: 4.55E-012 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: -5.11 (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 :   6.53E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.645E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.11  (KowWin est)
  Log Kaw used:  -30.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5663
   Biowin2 (Non-Linear Model)     :   0.3902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9203
 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):  6.07E-010 Pa (4.55E-012 mm Hg)
  Log Koa (Koawin est  ): 25.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E+003 
       Octanol/air (Koa) model:  7.14E+012 
   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 = 252.3228 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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    :  1.454E+004
      Log Koc:  4.163 

 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: -5.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+029  hours   (5.887E+027 days)
    Half-Life from Model Lake : 1.541E+030  hours   (6.422E+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       2.82e-020       1.02         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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