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Search term: caldopentamine (Found by approved synonym)

ChemSpider 2D Image | Caldopentamine | C12H31N5

Caldopentamine

  • Molecular FormulaC12H31N5
  • Average mass245.408 Da
  • Monoisotopic mass245.257950 Da
  • ChemSpider ID75152

More details:






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

1,3-Propanediamine, N1-(3-aminopropyl)-N3-[3-[(3-aminopropyl)amino]propyl]- [ACD/Index Name]
236-272-4 [EINECS]
Caldopentamine
N-(3-Aminopropyl)-N'-{3-[(3-aminopropyl)amino]propyl}-1,3-propandiamin [German] [ACD/IUPAC Name]
N-(3-Aminopropyl)-N'-{3-[(3-aminopropyl)amino]propyl}-1,3-propanediamine [ACD/IUPAC Name]
N-(3-Aminopropyl)-N'-{3-[(3-aminopropyl)amino]propyl}-1,3-propanediamine [French] [ACD/IUPAC Name]
n-(3-aminopropyl)-n'-{3-[(3-aminopropyl)amino]propyl}propane-1,3-diamine
(3-AMINOPROPYL)[3-({3-[(3-AMINOPROPYL)AMINO]PROPYL}AMINO)PROPYL]AMINE
1,3-Propanediamine, N-(3-aminopropyl)-N'-(3-((3-aminopropyl)amino)propyl)-
1,3-Propanediamine, N-(3-aminopropyl)-N'-[3-[(3-aminopropyl)amino]propyl]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 387.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 222.1±22.6 °C
Index of Refraction: 1.492
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -8.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 260.4±3.0 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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 4.86E-005 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: -1.20 (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 :   8.66E-020  atm-m3/mole
   Group Method:   1.65E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -17.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3999
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7415
   Biowin6 (MITI Non-Linear Model):   0.3041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.0344
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00648 Pa (4.86E-005 mm Hg)
  Log Koa (Koawin est  ): 16.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  4.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.1244 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.907 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.27E+004
      Log Koc:  4.104 

 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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-022 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.559E+018  hours   (2.316E+017 days)
    Half-Life from Model Lake : 6.064E+019  hours   (2.527E+018 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       3.96e-015       0.797        1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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