ChemSpider 2D Image | acetylspermine | C12H28N4O

acetylspermine

  • Molecular FormulaC12H28N4O
  • Average mass244.377 Da
  • Monoisotopic mass244.226318 Da
  • ChemSpider ID892

More details:

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

(1Z)-N-[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]ethanimidic acid [ACD/IUPAC Name]
(1Z)-N-[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]ethanimidsäure [German] [ACD/IUPAC Name]
25593-72-0 [RN]
Acetamide, N-[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]- [ACD/Index Name]
acetylspermine
Acide (1Z)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]éthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]-, (1Z)- [ACD/Index Name]
N(1)-acetylspermine
N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-Acetamide
N-[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]acetamid [German] [ACD/IUPAC Name]
More...

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

C02567 [DBID]
CHEBI:17312 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 413.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±6.0 kJ/mol
Flash Point: 204.0±31.5 °C
Index of Refraction: 1.509
Molar Refractivity: 69.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -5.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 233.2±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 4.25E-006 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):  5329
       log Kow used: -0.74 (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 :   9.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.844E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -16.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3028
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7062
   Biowin6 (MITI Non-Linear Model):   0.4544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9804
 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):  0.000567 Pa (4.25E-006 mm Hg)
  Log Koa (Koawin est  ): 15.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00529 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3845 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2913
      Log Koc:  3.464 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.768E+014  hours   (4.07E+013 days)
    Half-Life from Model Lake : 1.066E+016  hours   (4.44E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.64e-011       1.19         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


Advertisement